WebMO Job Summary

93505: benzyl cyanide anion 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 C8H6N(1-)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -363.220059529 Hartree
ZPE 0.113227 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -363.099497 Hartree
Enthalpy -363.098552 Hartree
Free Energy -363.138850 Hartree
Cv 28.278 cal/mol-K
Entropy 84.814 cal/mol-K
Dipole Moment 6.1994 Debye
Server class (94266)
CPU time 322.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -363.193752532  
1 -363.217612204  
2 -363.219948358  
3 -363.220051738  
4 -363.220058759  
5 -363.220059529  
6 -363.220059529  
7 -363.220059529  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.73244 0.15785720667
b 1.01172 0.03374734664
c 0.83352 0.02780323446

Partial Charges

Atom Symbol Charge
1 C -0.389027  
2 C 0.245722  
3 C -0.221420  
4 C -0.129199  
5 C -0.175504  
6 C -0.126194  
7 C -0.230548  
8 H 0.098452  
9 H 0.063790  
10 H 0.051698  
11 H 0.058918  
12 H 0.060119  
13 C 0.252470  
14 N -0.629159  
15 H 0.069882  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 91.53 (95.3391) 1.1824
2 A' 118.37 (123.3007) 5.8623
3 A" 207.37 (216.0077) 0.0696
4 A' 335.42 (349.3914) 2.1656
5 A" 407.89 (424.8827) 0.2223
6 A' 438.85 (457.1314) 0.8556
7 A" 460.66 (479.8531) 33.0318
8 A" 513.72 (535.1259) 1.9357
9 A" 556.48 (579.6697) 16.4066
10 A' 606.77 (632.0483) 0.1293
11 A' 624.86 (650.8929) 1.5677
12 A" 669.85 (697.7644) 36.4146
13 A" 674.79 (702.9100) 3.4753
14 A" 786.44 (819.2053) 7.9276
15 A" 801.56 (834.9626) 24.4649
16 A' 803.23 (836.6967) 0.0247
17 A" 884.90 (921.7711) 0.0378
18 A" 907.39 (945.1964) 1.3122
19 A' 952.43 (992.1180) 50.3644
20 A' 1001.68 (1043.4133) 9.1992
21 A' 1032.66 (1075.6914) 0.9908
22 A' 1062.91 (1107.1944) 1.8892
23 A' 1126.59 (1173.5352) 3.5453
24 A' 1158.41 (1206.6819) 44.9091
25 A' 1197.85 (1247.7625) 22.2907
26 A' 1287.87 (1341.5341) 50.5052
27 A' 1318.81 (1373.7611) 13.9901
28 A' 1384.08 (1441.7466) 106.0582
29 A' 1445.76 (1505.9993) 5.1593
30 A' 1481.69 (1543.4296) 196.5353
31 A' 1518.86 (1582.1439) 11.6302
32 A' 1588.97 (1655.1740) 367.7979
33 A' 2135.01 (2223.9651) 555.0504
34 A' 2992.67 (3117.3629) 32.1286
35 A' 3000.52 (3125.5404) 41.2861
36 A' 3017.53 (3143.2581) 58.0373
37 A' 3026.21 (3152.3031) 67.8151
38 A' 3042.11 (3168.8679) 74.7154
39 A' 3050.29 (3177.3885) 21.6360
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875