WebMO Job Summary

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	0.100743 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 (332072)
CPU time	35.8 sec

Step	Energy
0	-232.247291953
1	-232.248646435
2	-232.248660018
3	-232.248660018
4	-232.248660018
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.68677	0.18969022896
b	5.68677	0.18969022896
c	2.84339	0.09484528126

Atom	Symbol	Charge
1	C	-0.128553
2	C	-0.128553
3	C	-0.128553
4	C	-0.128553
5	C	-0.128553
6	C	-0.128553
7	H	0.128553
8	H	0.128553
9	H	0.128553
10	H	0.128553
11	H	0.128553
12	H	0.128553

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	E2U	414.8382	0.0000
2	E2U	414.8451	0.0000
3	E2G	622.0354	0.0000
4	E2G	622.0383	0.0000
5	A2U	693.7691	77.5636
6	B2G	717.5232	0.0000
7	E1G	864.1863	0.0000
8	E1G	864.1870	0.0000
9	E2U	968.8848	0.0000
10	E2U	968.8872	0.0000
11	B2G	1010.5841	0.0000
12	B1U	1019.9940	0.0000
13	A1G	1020.5346	0.0000
14	E1U	1069.3190	3.2561
15	E1U	1069.3283	3.2542
16	B2U	1185.5935	0.0000
17	E2G	1207.8481	0.0000
18	E2G	1207.8514	0.0000
19	B2U	1356.6183	0.0000
20	A2G	1387.3612	0.0000
21	E1U	1531.5973	6.5626
22	E1U	1531.6017	6.5638
23	E2G	1656.1608	0.0000
24	E2G	1656.1615	0.0000
25	B1U	3175.5662	0.0000
26	E2G	3185.1944	0.0000
27	E2G	3185.2007	0.0000
28	E1U	3200.9610	51.9965
29	E1U	3200.9686	51.9920
30	A1G	3211.6151	0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft