WebMO Job Summary

41915: C6H6, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -232.247686314  
1 -232.248658228  
2 -232.248658228  
3 -232.248658228  
Animation speed  
Loop  
Stoichiometry C6H6
Symmetry D6H
Basis 6-31G(d)
RB3LYP Energy -232.248658228 Hartree
ZPE 0.100783 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -232.143483 Hartree
Enthalpy -232.142539 Hartree
Free Energy -232.172993 Hartree
Cv 17.149 cal/mol-K
Entropy 64.094 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 5.69026 0.18980664283
b 5.69026 0.18980664283
c 2.84513 0.09490332142
Dipole Moment
0.0000 Debye
Partial Charges
Atom Symbol Charge
1 C -0.128489
2 C -0.128489
3 C -0.128489
4 C -0.128489
5 C -0.128489
6 C -0.128489
7 H 0.128489
8 H 0.128489
9 H 0.128489
10 H 0.128489
11 H 0.128489
12 H 0.128489
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E2U 413.8492 0.0000
2 E2U 413.8562 0.0000
3 E2G 621.9109 0.0000
4 E2G 621.9138 0.0000
5 A2U 691.1597 77.5390
6 B2G 717.2577 0.0000
7 E1G 862.4282 0.0000
8 E1G 862.4288 0.0000
9 E2U 967.5312 0.0000
10 E2U 967.5336 0.0000
11 B2G 1009.3462 0.0000
12 B1U 1020.1582 0.0000
13 A1G 1021.6854 0.0000
14 E1U 1069.5602 3.2849
15 E1U 1069.5696 3.2829
16 B2U 1185.1890 0.0000
17 E2G 1207.6259 0.0000
18 E2G 1207.6292 0.0000
19 B2U 1358.5034 0.0000
20 A2G 1386.7877 0.0000
21 E1U 1531.8665 6.5484
22 E1U 1531.8709 6.5496
23 E2G 1657.4943 0.0000
24 E2G 1657.4949 0.0000
25 B1U 3179.6491 0.0000
26 E2G 3189.2739 0.0000
27 E2G 3189.2802 0.0000
28 E1U 3205.0363 51.9250
29 E1U 3205.0439 51.9204
30 A1G 3215.6890 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.
Server chem344 (181882)
CPU time 53.7 sec