WebMO Job Summary

525657: C7H5N benzonitrile C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H5N
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -324.4922086 Hartree
ZPE 0.099427 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -324.386680 Hartree
Enthalpy -324.385736 Hartree
Free Energy -324.422405 Hartree
Cv 23.183 cal/mol-K
Entropy 77.177 cal/mol-K
Dipole Moment 4.5608 Debye
Server batch (538710)
CPU time 481.8 sec

Geometry Sequence Energies

Step Energy  
0 -324.480839780  
1 -324.491995629  
2 -324.492199644  
3 -324.492208600  
4 -324.492208600  
5 -324.492208600  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.65012 0.18846771656
b 1.54058 0.05138821738
c 1.21052 0.04037860085

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 147.3546 2.2073
2 B2 164.9446 4.4994
3 B1 392.1674 1.2090
4 A2 410.9354 0.0000
5 A1 465.3352 0.0003
6 B2 559.0772 0.1424
7 B1 570.1197 13.6422
8 B2 638.2456 0.1040
9 B1 703.8151 23.3188
10 A1 774.2470 2.1746
11 B1 777.4021 34.2604
12 A2 861.1498 0.0000
13 B1 941.0021 2.4977
14 A2 976.1311 0.0000
15 B1 1007.6900 0.0496
16 A1 1017.9427 0.4061
17 A1 1055.8527 2.4311
18 B2 1112.7847 2.8400
19 B2 1197.4689 0.0910
20 A1 1211.0954 1.2475
21 A1 1226.3600 0.1811
22 B2 1338.6640 0.8581
23 B2 1367.4201 1.2915
24 B2 1491.8404 6.5941
25 A1 1540.4052 8.2793
26 B2 1633.4837 0.9819
27 A1 1659.8341 1.0505
28 A1 2348.1512 26.6787
29 A1 3192.3418 0.0653
30 B2 3202.8406 6.2928
31 A1 3211.4444 16.0266
32 B2 3221.5924 12.1951
33 A1 3224.1073 2.4360
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE