This journal is © The Owner Societies 1999 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** HSO4- * HCl * ClNO3 MP2 6-31++G** opt COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ S 16.0 2.1128410077 0.8069242287 -0.0027614549 O 8.0 3.2043485970 1.6777775051 -0.3852541047 O 8.0 1.8373458953 0.4783761523 1.3878893516 O 8.0 0.7837617176 1.4022642784 -0.6632053058 O 8.0 2.3488805908 -0.5426647893 -0.8387331452 H 1.0 -0.0031633475 1.2115464778 -0.0920545808 H 1.0 1.6917688894 -1.2285097160 -0.5734055397 CL 17.0 0.3173212013 -2.8582178290 -0.2390339637 CL 17.0 -1.3448795497 -1.2793165248 -0.2175104029 O 8.0 -2.8478935234 0.0559080518 -0.2640088259 N 7.0 -2.6300109888 1.1698451503 0.4207920073 O 8.0 -1.4798285329 1.4612686313 0.8149285606 O 8.0 -3.6273548513 1.8767000279 0.6255619166 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7359127 1.4477827 2 STRETCH 3 1 2.7500228 1.4552495 3 BEND 3 1 2 2.1305653 122.0724008 4 STRETCH 4 1 3.0218294 1.5990834 5 BEND 4 1 2 1.8687466 107.0712915 6 TORSION 4 1 2 3 2.2008475 126.0992752 7 STRETCH 5 1 3.0329683 1.6049778 8 BEND 5 1 4 1.7927861 102.7190755 9 TORSION 5 1 4 3 2.0264756 116.1085007 10 STRETCH 6 4 1.8724863 0.9908771 11 BEND 6 4 1 1.9287431 110.5088402 12 TORSION 6 4 1 3 -0.2595523 -14.8712502 13 STRETCH 7 5 1.8636356 0.9861936 14 BEND 7 5 1 1.9248030 110.2830864 15 TORSION 7 5 1 4 -1.2825561 -73.4850487 16 STRETCH 8 7 4.0779829 2.1579757 17 BEND 8 7 5 3.0093882 172.4252416 18 TORSION 8 7 5 1 2.8128216 161.1628056 19 STRETCH 9 8 4.3325050 2.2926631 20 BEND 9 8 7 1.5139000 86.7400800 21 TORSION 9 8 7 5 -2.0703110 -118.6200834 22 STRETCH 10 9 3.8001999 2.0109793 23 BEND 10 9 8 3.0950162 177.3313685 24 TORSION 10 9 8 7 2.2125267 126.7684431 25 STRETCH 11 10 2.5050674 1.3256247 26 BEND 11 10 9 2.0077149 115.0335883 27 TORSION 11 10 9 8 -2.9892127 -171.2692742 28 STRETCH 12 11 2.3626797 1.2502763 29 BEND 12 11 10 2.1058861 120.6583867 30 TORSION 12 11 10 9 0.2464288 14.1193280 31 STRETCH 13 11 2.3422460 1.2394633 32 BEND 13 11 10 2.0178507 115.6143263 33 TORSION 13 11 10 9 -2.9000929 -166.1630827