WebMO Job Summary

146404: C6H6 benzene, 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
Method B3LYP
Stoichiometry C6H6
Symmetry D6H
Basis 6-311+G(2d,p)
RB3LYP Energy -232.317422197 Hartree
ZPE 0.100067 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -232.212951 Hartree
Enthalpy -232.212006 Hartree
Free Energy -232.242469 Hartree
Cv 17.231 cal/mol-K
Entropy 64.113 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (147389)
CPU time 180.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -232.311784277  
1 -232.317379667  
2 -232.317422197  
3 -232.317422197  
4 -232.317422197  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.72523 0.19097311648
b 5.72523 0.19097311648
c 2.86262 0.09548672502

Partial Charges

Atom Symbol Charge
1 C -0.082974  
2 C -0.082974  
3 C -0.082974  
4 C -0.082974  
5 C -0.082974  
6 C -0.082974  
7 H 0.082974  
8 H 0.082974  
9 H 0.082974  
10 H 0.082974  
11 H 0.082974  
12 H 0.082974  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 E2U 411.4617 0.0000
2 E2U 411.4618 0.0000
3 E2G 624.5113 0.0000
4 E2G 624.5114 0.0000
5 A2U 683.9075 116.0708
6 B2G 713.3782 0.0000
7 E1G 859.0758 0.0000
8 E1G 859.0770 0.0000
9 E2U 976.8430 0.0000
10 E2U 976.8431 0.0000
11 B2G 1003.3471 0.0000
12 A1G 1010.8892 0.0000
13 B1U 1030.3772 0.0000
14 E1U 1058.3009 5.4405
15 E1U 1058.3014 5.4410
16 B2U 1175.4960 0.0000
17 E2G 1198.7859 0.0000
18 E2G 1198.7859 0.0000
19 B2U 1330.0048 0.0000
20 A2G 1389.2494 0.0000
21 E1U 1517.1530 6.9210
22 E1U 1517.1530 6.9206
23 E2G 1632.6431 0.0000
24 E2G 1632.6432 0.0000
25 B1U 3154.8083 0.0000
26 E2G 3164.1329 0.0000
27 E2G 3164.1331 0.0000
28 E1U 3179.1672 35.3790
29 E1U 3179.1682 35.3753
30 A1G 3188.9043 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."