Click on the energy value to see the corresponding geometry and get 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

Table1PM3, 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-E1 c
(v1, v2) d
E-E1 e
1
0
0
0
5
35.79
(-689.6, 211.3)
0.0707683 (44.41)
( -598.9, 195.9)
0.0514361 (32.28)

[-531.4, 191.7]
6
20.01
0.0409863(25.72)
0.0283735(17.80)
7
34.86
(-566.6, 174.8)
0.0760639 (47.73)
( -586.6, 225.03)
0.0518611 (32.54)
8
-7.73
0.0065588 (4.11)
-0.0003185 (-0.20)
9
51.48g
(-3192.3, -344.7)
0.0919126 (57.68)
(-641.8, -382.9)
0.0653482 (41.01)

[-597.5, -302.6]
17h
14.04
-844.7, 235.2
0.0500678 (31.42)
-742.0, 213.3
0.0148202 (9.30)
18
-43.21
-0.0788576 (-49.48)
-0.0754024 (-47.31 )
19
6.74
-804.1, 204.5
0.0191817 (12.03)
-701.5,141.6
0.0122224 (7.67)
20
36.06
-634.5, 243.8
0.0855716 (53.69)
-590.3, 233.9
0.0503895 (31.62)
21
-25.84
-0.0453638(-28.46)
-0.0514648(-32.29)
22
-17.4
-1056.4, 201.3
-0.0274957 (-17.25)
-818.9, 222.7
-0.0504363 (-31.65)

a) Difference in heat of formation vs 1 (117.50f) in Kcal.mol-1. b) Wave numbers in cm-1. c) Difference in energy vs 1 (-307.4331055) in Hartrees.particle-1 (Kcal.mol-1 ). d) Wave numbers in cm-1 considering scaling factor of 0.8929. e) Difference in energy vs 1 (-309.4993967) in Hartrees.particle-1 (Kcal.mol-1). f) 123.1-123.8 Kcal.mol-1 at the MINDO/3 level20,21. g) Gradient norm of 0.15 Kcal.mol-1-1.h) 91.3 kcal.mol-1 at the MINDO/3 level20