This journal is © The Royal Society of Chemistry 1998

Table 1  PM3, RHF/6-31G(d) and B3LYP/6-31G(d) energy values for transformation 1®4
PM3 RHF/6-31G(d) B3LYP/6-31G(d)
E – E1a (v1, v2)b E – E1c (v1, v2)d E – E1e (v1, v2)b
1 0 0 0
5 35.79 (–689.6, 211.3) 0.070 768 3
(44.41)		 (–598.9, 195.9) 0.051 436 1
(32.28)		 (–531.4, 191.7)
6 20.01 0.040 986 3
(25.72)		 0.028 373 5
(17.80)
7 34.86 (–566.6, 174.8) 0.076 063 9
(47.73)		 (–586.6, 225.03) 0.051 861 1
(32.54)
8 –7.73 0.006 558 8
(4.11)		 –0.000 318 5
(–0.20)
9 51.48g (–3192.3, –344.7) 0.091 912 6
(57.68)		 (–641.8, –382.9) 0.065 348 2
(41.01)
 (–597.5, –302.6)
17h 14.04 (–844.7, 235.2) 0.050 067 8
(31.42)		 (–742.0, 213.3) 0.014 820 2
(9.30)
18 –43.21 –0.078 857 6
(–49.48)		 –0.075 402 4
(–47.31)
19 6.74 (–804.1, 204.5) 0.019 181 7
(12.03)		 (–701.5,141.6) 0.012 222 4
(–7.67)
20 36.06 (–634.5, 243.8) 0.085 571 6
(53.69)		 (–590.3, 233.9) 0.050 389 5
(31.62)
21 –25.84 –0.045 363 8
(–28.46)		 –0.051 464 8
(–32.29)
22 –17.4 (–1056.4, 201.3) –0.027 495 7
(–17.25)		 (–818.9, 222.7) –0.050 436 3
(–31.65)

Click on the energy value to see the corresponding geometry and obtain the compound coordinates as Mopac or Gaussian files. Click on the frequency values to see an animation of the vibrational mode. The xyz files employed in the animations have been generated from the Gaussian frequency output files with the IRIX Explorer module 'EyeWriteXYZ' written by Omer Casher.
a Difference in heat of formation vs. 1 (117.50, see footnote f)/kcal mol–1. b Wave number/cm–1. c Difference in energy vs. 1 (–307.433 105 5)/Eh particle–1 (kcal mol–1). d Wave number/cm–1 considering scaling factor of 0.8929. e Difference in energy vs. 1 (–309.499 396 7)/Eh particle–1 (kcal mol–1). f 123.1–123.8 kcal mol–1 at the MINDO/3 level (see refs. 20, 21). g Gradient norm of 0.15 kcal mol–1 Å–1. h 91.3 kcal mol–1 at the MINDO/3 level (see ref. 19).