WebMO Job Summary

124495: C8H12 norbornene, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H12
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -312.056705746 Hartree
ZPE 0.183496 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.866932 Hartree
Enthalpy -311.865988 Hartree
Free Energy -311.902514 Hartree
Cv 26.541 cal/mol-K
Entropy 76.876 cal/mol-K
Dipole Moment 0.1455 Debye
Server batch (126934)
CPU time 378.7 sec

Geometry Sequence Energies

Step Energy  
0 -312.053062659  
1 -312.056629123  
2 -312.056699589  
3 -312.056705746  
4 -312.056705746  
5 -312.056705746  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.56219 0.08546545891
b 2.49870 0.08334766047
c 2.45199 0.08178958258

Partial Charges

Atom Symbol Charge
1 C -0.133893  
2 C -0.110693  
3 C -0.110693  
4 C -0.133893  
5 C -0.260250  
6 C -0.260250  
7 H 0.136227  
8 H 0.128533  
9 H 0.136227  
10 H 0.128533  
11 C -0.260250  
12 C -0.260250  
13 H 0.136227  
14 H 0.128533  
15 H 0.136227  
16 H 0.128533  
17 H 0.114238  
18 H 0.121329  
19 H 0.121329  
20 H 0.114238  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 148.7030 0.0000
2 B2 294.3231 0.1276
3 B1 360.7616 1.3528
4 A1 379.5522 0.0966
5 A2 424.4360 0.0000
6 B2 587.2291 0.0077
7 A2 640.5254 0.0000
8 A1 642.3492 0.0007
9 B1 715.4144 30.8236
10 A1 806.8904 0.3608
11 B2 810.4404 1.2134
12 B1 821.0300 1.1740
13 A1 848.0038 0.9700
14 B1 881.4234 5.4532
15 A2 949.3884 0.0000
16 A2 964.0277 0.0000
17 A1 964.2614 0.2828
18 B2 978.2720 1.3628
19 B2 1014.3747 0.1148
20 A1 1031.3808 1.1148
21 A2 1053.5626 0.0000
22 B1 1055.3401 0.7616
23 B2 1125.2192 1.4073
24 A1 1148.9296 0.0142
25 B1 1164.4676 0.2069
26 A1 1201.2245 2.7690
27 B1 1219.0572 2.4252
28 A2 1267.6404 0.0000
29 B2 1269.1276 0.6642
30 A2 1304.6337 0.0000
31 A1 1312.6231 0.1171
32 A2 1344.7136 0.0000
33 B2 1346.0504 0.1092
34 B2 1367.2399 0.0072
35 B1 1382.3326 0.7623
36 A1 1400.1584 0.3387
37 B2 1417.8062 0.7524
38 A2 1512.0349 0.0000
39 B2 1521.4386 0.7002
40 B1 1532.1699 1.8534
41 A1 1544.0454 1.1263
42 A1 1694.1154 1.3689
43 A2 3039.9329 0.0000
44 B2 3041.3576 44.4383
45 B1 3053.0836 48.6672
46 A1 3055.3027 55.1905
47 B2 3078.3750 73.5706
48 A2 3082.3873 0.0000
49 A1 3083.5641 12.9763
50 B2 3084.3371 43.6972
51 B1 3101.6525 67.3507
52 A1 3105.5047 56.0336
53 B2 3174.9632 12.1084
54 A1 3198.3259 36.3234
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Spring appears, and we are once more children. -- Anonymous