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

Table 2PM3, RHF/6-31G(d) and B3LYP/6-31G(d) energy values for transformation 2->4.

PM3 RHF/6-31G(d) B3LYP/6-31G(d) MNDOa MINDO/3a
E- E2b
v1, v2c
E-E2 d
v1, v2 e
E-E2 f
Heat
Heat
2
0
0
0
120.220
10
34.91
(-667.5, 219.7)
0.0781513(48.81)
(-623.7, 210.1)
0.0565529(35.49)

[-576.7, 211.2]
11
21.56
0.0539709(33.87)
0.038753(24.32)
12
38.51
(-582.8, 140.3)
0.0984812(61.80)
(-557.8, 144.6)
see note h
13
-3.12
0.0243761(15.29)
0.0157583(9.88)
14
59.52g
(-1406.6, -485.0)
0.127157(79.79)
(-760.2, -448.3)
0.0926556(58.14)

[-682.5, -309.0]
15
13.15
-931.8, 192.3
0.0553374 (34.72)
-871.0, 212.3
0.0259442(16.28)
127.00
128.90
3
-40.04
-0.0788759 (-49.49)
-0.0589488 (-36.99)
64.30
76.70
16
-10.72
-1040.3, 232.7
-0.0079455 (-4.99)
-738.3, 134.3
-0.0278859(-17.50)
106.36
99.40
4
-47.41
-0.0788759 (-49.49)
-0.0842011 (-52.84)
56.44
56.60
23
32.26
-769.9, 256.1
0.0794567 (49.86)
-718.5, 252.2
0.0472227 (29.63)
21
-22.32
-0.0331224 (-20.78)
-0.0413274 (-25.93)
22
-13.88
-1056.4, 201.3
-0.0152543 (-9.57)
-818.9, 222.7
-0.0402989 (-25.88)

a) M.J.S. Dewar and K.M.Merz Jr. J.Chem.Soc., Chem.Com., 1985, 343. b) Difference in heat of formation vs 2 (113.98) in Kcal.mol-1. c) Wave numbers in cm-1. d) Difference in energy vs 2 (-307.4453469) in Hartrees.particle-1 (Kcal.mol-1). e) Wave numbers in cm-1 considering scaling factor of 0.8929.Hartrees.particle-1.f) Difference in energy vs 2 (-309.5095341) in Hartrees.particle-1 (Kcal.mol-1). g) Gradient norm of 0.43 Kcal.mol-1. h) This structure could not be optimized at this level of theory