9
Ni(CO)4, E+ZPE = -1961.251140, Lowest frequency = 58.9 cm-1, A1 (CO, unscaled) = 2034.8 cm-1
28      -0.000057420     -0.000030870     -0.000010100
6       -1.056745280      1.056748520     -1.056734470
6       -1.056796800     -1.056762430      1.056748640
6        1.056724210      1.056687700      1.056674060
6        1.056777050     -1.056697250     -1.056723220
8       -1.720616160      1.720659220     -1.720580140
8       -1.720652730     -1.720611920      1.720670260
8        1.720646890      1.720557070      1.720508320
8        1.720720240     -1.720550040     -1.720553350
25
Ni(cod)(CO)2, E+ZPE = -2046.290516, Lowest frequency = 59.0 cm-1, A1 (CO, unscaled) = 2019.8 cm-1
28       1.322374910      0.601457120     -0.082321450
6       -0.628710040      1.524299920     -0.053107830
6        0.740294430     -1.473202550      0.046055770
6        0.387171870     -0.861511330      1.239622870
6       -0.523394550      0.799732960     -1.230918080
1       -0.423546150      2.596078690     -0.108465800
1        1.685171420     -2.021628040      0.028783920
6       -1.317830070      1.061054080      1.214743820
1       -0.984373930      1.714574100      2.033482130
1       -2.410091340      1.212894890      1.130191180
6       -1.020312270     -0.409916430      1.596860680
1       -1.748553070     -1.080725690      1.120067040
1       -1.166457890     -0.528163220      2.680377330
6       -0.189145190     -1.746033730     -1.119427450
1        0.433355980     -1.966112460     -1.998451660
1       -0.779302950     -2.661577100     -0.927901510
6       -1.139038770     -0.571547280     -1.460932350
1       -2.068165590     -0.653931760     -0.879929950
1       -1.435704760     -0.654618710     -2.516595890
1        1.091642300     -0.953064200      2.068243380
1       -0.219351040      1.350258180     -2.122977850
6        2.081829030      1.648061010      1.160563390
6        2.472953130      0.422454810     -1.446484240
8        2.602464060      2.328387670      1.940426550
8        3.236720520      0.322779070     -2.311903990
25
Ni(C4Me4)(CO)2, E+ZPE = -2046.263592, Lowest frequency = 33.1 cm-1, A1 (CO, unscaled) = 2014.2 cm-1
28       1.218350220     -0.502192550     -0.493613410
6        0.038204010      1.109430920      0.099597150
6       -0.019255770     -0.028031740      1.113853730
6       -0.669188940      0.311899810     -0.834970640
6       -0.726640180     -0.825636220      0.179258810
6       -1.500462060     -2.096470610      0.255796040
1       -1.500616230     -2.633790750     -0.701998800
1       -1.084590580     -2.767600820      1.019408050
1       -2.552967610     -1.896855890      0.522628210
6       -1.364099820      0.573479340     -2.126681850
1       -0.872727270      1.382655460     -2.683641030
1       -1.381567670     -0.317025510     -2.769147330
1       -2.411639460      0.874933680     -1.951749190
6        0.392306380      2.553553580      0.193526980
1       -0.417952480      3.122991790      0.681432280
1        1.305989610      2.713304350      0.781539360
1        0.551593100      2.987694250     -0.802764590
6        0.255930440     -0.116860540      2.575383840
1       -0.559262730      0.350348940      3.155032580
1        0.338402120     -1.163037990      2.899707600
1        1.188204350      0.395558050      2.848136460
6        1.424003320     -1.683503180     -1.805953230
6        2.848418530     -0.077834160      0.074308460
8        1.579193610     -2.453273370     -2.659960350
8        3.920375120      0.186263170      0.430870880
37
Ni(P(OMe)3)2(CO)2, E+ZPE = -3107.315557, Lowest frequency = 20.3 cm-1, A1 (CO, unscaled) = 2012.1 cm-1
28       1.251803400      0.496531000     -0.121825590
6        2.019762480      1.529523300      1.128912200
6        2.295680360      0.173507750     -1.545782360
15      -0.595852700      1.490808980     -0.756424770
15       0.713464700     -1.443164120      0.745782390
8       -1.227813270      1.168918130     -2.260526120
8       -0.606597120      3.136828790     -0.891962450
8        0.294051250     -1.538141580      2.352075500
8        1.849007870     -2.642327510      0.772983150
8        2.987946360     -0.026992370     -2.453784550
8        2.532526890      2.195616030      1.927151150
8       -1.873094870      1.323512500      0.263238270
8       -0.481037020     -2.258592950     -0.033381160
6        0.404843530      3.741516950     -1.724500690
1        1.405183220      3.362601500     -1.464159950
1        0.198563060      3.546031020     -2.786212660
1        0.358187300      4.819209120     -1.531507220
6       -3.123665730      2.005890440     -0.013476520
1       -3.424122180      1.862978240     -1.060135500
1       -3.867631050      1.554902650      0.653033600
1       -3.025929920      3.077142300      0.202045180
6       -1.226445930     -0.197323330     -2.729296550
1       -1.365825510     -0.151201190     -3.815652730
1       -0.275408320     -0.696106790     -2.494681730
1       -2.050294340     -0.763234550     -2.271962200
6       -0.863837890     -3.588808840      0.402645850
1       -1.012876720     -3.616005530      1.490437190
1       -1.806457280     -3.814317930     -0.108885330
1       -0.095854340     -4.317386540      0.114637660
6       -0.556314560     -0.509260860      2.904022080
1       -0.264280470      0.485257320      2.538008600
1       -1.607000180     -0.694375750      2.639466980
1       -0.433430730     -0.557486830      3.992290130
6        3.123459560     -2.335443840      1.375644920
1        3.025682230     -2.259338390      2.467786050
1        3.792057020     -3.165552750      1.121301770
1        3.531550910     -1.395714360      0.972695420
57
Ni(dppe)(CO)2, E+ZPE = -3421.056501, Lowest frequency = 10.6 cm-1, A1 (CO, unscaled) = 1994.0 cm-1
28       1.568392940      0.541937770     -0.647866700
6        2.567449450      1.619473750      0.376995730
6        2.274931260      0.192875540     -2.250814370
15      -0.521678020      1.334487140     -0.712645790
15       0.854963940     -1.201242850      0.562295520
6       -1.493800600      0.336957910      0.554879820
1       -2.575018220      0.405793220      0.365787570
1       -1.285464750      0.787541030      1.536896610
6       -1.020090850     -1.119022860      0.512539460
1       -1.296855210     -1.586586560     -0.444333590
1       -1.482098150     -1.725327280      1.305302920
8        2.760600430      0.009810690     -3.291912320
8        3.216711730      2.326722360      1.029005260
6       -0.860945600      3.090956500     -0.252175040
6        0.008242460      4.067938540     -0.764925080
6       -1.917042050      3.488483220      0.582866060
6       -0.185078000      5.416673760     -0.462113670
6       -2.099511660      4.839050390      0.896400460
6       -1.238270040      5.805521580      0.371526730
1        0.848201020      3.761213500     -1.390763780
1       -2.605561060      2.749554900      0.993620820
1        0.497343500      6.164687820     -0.867204830
1       -2.920491030      5.135525570      1.550742280
1       -1.383052080      6.858249890      0.616504790
6       -1.546555360      1.097983480     -2.245790030
6       -1.194189110      0.061592520     -3.124090190
6       -2.661345850      1.897520690     -2.544662660
6       -1.954568340     -0.185602990     -4.270007880
6       -3.412757510      1.655146240     -3.697322600
6       -3.064789240      0.611574490     -4.560109580
1       -0.309137260     -0.540179180     -2.911216930
1       -2.938018820      2.718488570     -1.882578250
1       -1.670132770     -0.995678680     -4.942804180
1       -4.272469310      2.287650800     -3.923515470
1       -3.652394700      0.426465150     -5.460038560
6        1.154711030     -2.975450400      0.105608150
6        0.803575600     -4.031697930      0.961853530
6        1.724751680     -3.263602960     -1.141960720
6        1.009387080     -5.355025230      0.566546280
6        1.928834020     -4.589674590     -1.535634630
6        1.570641150     -5.636832920     -0.683349020
1        0.379051710     -3.821423090      1.944665570
1        2.015977270     -2.442372840     -1.798324780
1        0.735374840     -6.169450780      1.238725340
1        2.376610110     -4.802026120     -2.507336340
1        1.734961090     -6.671269290     -0.987417800
6        1.287694330     -1.186807170      2.365278690
6        0.349382480     -1.242175590      3.406105760
6        2.652302440     -1.088500760      2.687542390
6        0.767484800     -1.205703030      4.741030720
6        3.068474550     -1.069663820      4.018509710
6        2.126118440     -1.125345290      5.050996630
1       -0.717274590     -1.308951130      3.190504730
1        3.389302190     -1.013113460      1.885942830
1        0.025191600     -1.242156190      5.539673280
1        4.131553720     -0.997302380      4.250829070
1        2.450373320     -1.097691640      6.091738110
