WebMO Job Summary

124571: C6H6 benzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H6
Symmetry D6H
Basis 6-31G(d)
RB3LYP Energy -232.248660018 Hartree
ZPE 0.100744 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -232.143529 Hartree
Enthalpy -232.142585 Hartree
Free Energy -232.173032 Hartree
Cv 17.131 cal/mol-K
Entropy 64.082 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (127010)
CPU time 121.6 sec

Geometry Sequence Energies

Step Energy  
0 -232.244520319  
1 -232.248591610  
2 -232.248660018  
3 -232.248660018  
4 -232.248660018  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.68681 0.18969156322
b 5.68681 0.18969156322
c 2.84341 0.09484594839

Partial Charges

Atom Symbol Charge
1 C -0.128552  
2 C -0.128552  
3 C -0.128552  
4 C -0.128552  
5 C -0.128552  
6 C -0.128552  
7 H 0.128552  
8 H 0.128552  
9 H 0.128552  
10 H 0.128552  
11 H 0.128552  
12 H 0.128552  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E2U 414.8302 0.0000
2 E2U 414.8370 0.0000
3 E2G 622.0367 0.0000
4 E2G 622.0396 0.0000
5 A2U 693.7742 77.5624
6 B2G 717.5199 0.0000
7 E1G 864.1915 0.0000
8 E1G 864.1922 0.0000
9 E2U 968.8901 0.0000
10 E2U 968.8925 0.0000
11 B2G 1010.5902 0.0000
12 B1U 1019.9952 0.0000
13 A1G 1020.5501 0.0000
14 E1U 1069.3292 3.2562
15 E1U 1069.3386 3.2542
16 B2U 1185.6011 0.0000
17 E2G 1207.8556 0.0000
18 E2G 1207.8589 0.0000
19 B2U 1356.6492 0.0000
20 A2G 1387.3660 0.0000
21 E1U 1531.6082 6.5625
22 E1U 1531.6126 6.5637
23 E2G 1656.1824 0.0000
24 E2G 1656.1831 0.0000
25 B1U 3175.5589 0.0000
26 E2G 3185.1873 0.0000
27 E2G 3185.1936 0.0000
28 E1U 3200.9543 51.9982
29 E1U 3200.9619 51.9937
30 A1G 3211.6086 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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