WebMO Job Summary

124476: 1. Biphenyl, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C12H10
Symmetry D2
Basis 6-311+G(2d,p)
RB3LYP Energy -463.435333303 Hartree
ZPE 0.180822 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -463.245597 Hartree
Enthalpy -463.244652 Hartree
Free Energy -463.287870 Hartree
Cv 36.424 cal/mol-K
Entropy 90.959 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (126915)
CPU time 7150.8 sec

Geometry Sequence Energies

Step Energy  
0 -463.434980494  
1 -463.435317621  
2 -463.435330134  
3 -463.435333230  
4 -463.435333303  
5 -463.435333303  
6 -463.435333303  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.87938 0.09604577844
b 0.54724 0.01825396155
c 0.47833 0.01595537137

Partial Charges

Atom Symbol Charge
1 C -0.146325  
2 C -0.170151  
3 C -0.146325  
4 C -0.479504  
5 C 0.991932  
6 C -0.479504  
7 H 0.090226  
8 C 0.991932  
9 C -0.479504  
10 C -0.146325  
11 C -0.170151  
12 C -0.146325  
13 C -0.479504  
14 H 0.090226  
15 H 0.082826  
16 H 0.083771  
17 H 0.082826  
18 H 0.090226  
19 H 0.090226  
20 H 0.082826  
21 H 0.083771  
22 H 0.082826  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 64.0039 0.0000
2 B3 94.0160 0.8833
3 B2 126.1750 0.1323
4 B2 267.5548 0.0066
5 A 313.1212 0.0000
6 B3 368.7503 0.4496
7 B1 414.4901 0.4693
8 A 420.2907 0.0000
9 B3 502.5354 8.7372
10 B2 557.7883 3.2283
11 B1 627.8449 7.1942
12 B3 630.3947 0.0000
13 B2 642.4217 0.0761
14 B2 710.1347 11.1894
15 B3 714.6434 68.9973
16 B3 753.6788 67.4559
17 A 757.6756 0.0000
18 B2 795.6391 6.8990
19 A 854.0684 0.0000
20 B1 854.3870 0.2940
21 B3 922.2171 2.4588
22 B2 939.6026 1.0729
23 B1 979.3242 0.5919
24 A 979.6407 0.0000
25 B2 998.5627 0.0228
26 B3 998.7475 0.1035
27 B1 1011.2842 1.3986
28 A 1021.4629 0.0000
29 B1 1031.1633 7.1682
30 A 1052.5163 0.0000
31 B1 1066.0373 2.5302
32 B2 1100.8729 7.8650
33 B3 1106.2320 0.8545
34 B3 1183.5058 0.0000
35 B2 1184.1171 0.0221
36 B1 1204.9907 0.2552
37 A 1211.5181 0.0000
38 B2 1293.2541 1.0430
39 A 1300.6999 0.0000
40 B3 1320.8096 0.0488
41 B2 1362.4779 1.1283
42 B3 1362.7332 0.0681
43 B2 1465.4572 6.8306
44 B3 1493.3819 1.1865
45 B1 1521.4063 28.6463
46 A 1541.0237 0.0000
47 B2 1607.1447 3.6478
48 B3 1621.8141 0.2272
49 A 1639.2211 0.0000
50 B1 1641.6092 15.0277
51 B1 3158.8750 7.3961
52 A 3159.8188 0.0000
53 B3 3164.0170 0.0298
54 B2 3166.7897 5.5090
55 B1 3173.6539 20.8416
56 A 3177.2305 0.0000
57 B3 3179.3193 7.3438
58 B2 3182.1037 38.1336
59 B1 3188.1970 27.7605
60 A 3189.3659 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)