WebMO Job Summary

93499: benzyl cyanide O+VF, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C8H7N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -363.801859554 Hartree
ZPE 0.127624 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -363.666664 Hartree
Enthalpy -363.665720 Hartree
Free Energy -363.707872 Hartree
Cv 28.183 cal/mol-K
Entropy 88.717 cal/mol-K
Dipole Moment 3.8691 Debye
Server class (94260)
CPU time 1009.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -363.801762164  
1 -363.801826484  
2 -363.801827453  
3 -363.801828076  
4 -363.801829379  
5 -363.801834879  
6 -363.801841353  
7 -363.801839182  
8 -363.801847829  
9 -363.801843498  
10 -363.801854212  
11 -363.801802777  
12 -363.801858054  
13 -363.801857298  
14 -363.801859445  
15 -363.801859355  
16 -363.801859541  
17 -363.801859554  
18 -363.801859554  
19 -363.801859554  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.29652 0.14331648063
b 1.04072 0.03471468252
c 0.85650 0.02856976475

Partial Charges

Atom Symbol Charge
1 C -0.412361  
2 C 0.151625  
3 C -0.174271  
4 C -0.129095  
5 C -0.125199  
6 C -0.133214  
7 C -0.169078  
8 H 0.154619  
9 H 0.139272  
10 H 0.135544  
11 H 0.136027  
12 H 0.127449  
13 C 0.358419  
14 N -0.474148  
15 H 0.202455  
16 H 0.211956  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 16.31 (16.9897) 5.5481
2 A 116.08 (120.9153) 5.3475
3 A 200.45 (208.8030) 4.2094
4 A 306.79 (319.5778) 0.9164
5 A 352.01 (366.6790) 0.6416
6 A 399.00 (415.6225) 0.1477
7 A 421.73 (439.3044) 2.4718
8 A 453.79 (472.6989) 5.4864
9 A 601.27 (626.3221) 1.5950
10 A 609.91 (635.3216) 0.2867
11 A 681.41 (709.8001) 12.0329
12 A 717.18 (747.0605) 41.5143
13 A 781.49 (814.0563) 0.8884
14 A 826.90 (861.3542) 0.0677
15 A 872.87 (909.2357) 0.8655
16 A 919.24 (957.5438) 1.9957
17 A 929.52 (968.2536) 2.4482
18 A 933.33 (972.2157) 1.9421
19 A 961.25 (1001.3043) 0.4140
20 A 978.47 (1019.2403) 0.9730
21 A 1017.87 (1060.2836) 2.7725
22 A 1072.18 (1116.8585) 3.2460
23 A 1147.06 (1194.8558) 0.0521
24 A 1163.76 (1212.2471) 0.9488
25 A 1170.30 (1219.0580) 0.1270
26 A 1197.97 (1247.8817) 2.3609
27 A 1265.38 (1318.1019) 3.1474
28 A 1311.98 (1366.6499) 1.6199
29 A 1325.63 (1380.8629) 2.0331
30 A 1429.52 (1489.0813) 5.7140
31 A 1443.27 (1503.4053) 10.2292
32 A 1486.19 (1548.1168) 13.4685
33 A 1581.58 (1647.4779) 0.6462
34 A 1599.26 (1665.8918) 5.3468
35 A 2277.07 (2371.9495) 7.5353
36 A 2914.61 (3036.0513) 5.8917
37 A 2958.96 (3082.2450) 3.1462
38 A 3048.81 (3175.8421) 8.2106
39 A 3059.91 (3187.4011) 0.4324
40 A 3068.34 (3196.1843) 13.2988
41 A 3076.15 (3204.3261) 24.9396
42 A 3084.69 (3213.2222) 14.7746
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.