WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H8
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-233.367628108 Hartree
ZPE	0.118417 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-233.241557 Hartree
Enthalpy	-233.240613 Hartree
Free Energy	-233.282792 Hartree
Cv	24.989 cal/mol-K
Entropy	88.773 cal/mol-K
Dipole Moment	0.3146 Debye
Server	batch (259766)
CPU time	599.4 sec

Step	Energy
0	-233.364152862
1	-233.365518558
2	-233.366062347
3	-233.360177833
4	-233.366707717
5	-233.367340790
6	-233.366957989
7	-233.367478507
8	-233.367606887
9	-233.367627719
10	-233.367628108
11	-233.367628108
12	-233.367628108
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	13.37581	0.44616899602
b	1.36173	0.04542242354
c	1.29779	0.04328961471

Atom	Symbol	Charge
1	C	-0.443685
2	C	-0.029903
3	C	-0.337638
4	H	0.137130
5	H	0.142175
6	H	0.137229
7	C	0.067386
8	C	0.026226
9	C	-0.574534
10	H	0.176344
11	H	0.177833
12	H	0.177633
13	H	0.169041
14	H	0.174762

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	10.3323	0.0045
2	A	73.8025	0.4434
3	A	128.8041	1.7355
4	A	210.7976	6.4873
5	A	291.5941	5.4991
6	A	372.5770	0.0612
7	A	400.7845	1.1975
8	A	468.5838	2.1848
9	A	612.1206	5.9755
10	A	792.0230	2.9814
11	A	923.0823	3.4812
12	A	937.2064	21.2823
13	A	944.9187	17.2654
14	A	1033.9674	12.8681
15	A	1070.2026	1.6188
16	A	1071.8863	1.4220
17	A	1138.3483	3.0570
18	A	1171.4214	0.2074
19	A	1257.5547	0.2042
20	A	1327.2805	12.5677
21	A	1348.7577	15.2319
22	A	1445.1038	6.6699
23	A	1473.7132	2.4185
24	A	1493.6760	3.6902
25	A	1509.2351	5.5453
26	A	1510.1231	5.5963
27	A	1733.1507	8.4370
28	A	2372.8673	0.4537
29	A	3006.0828	25.3610
30	A	3037.1701	37.8235
31	A	3055.7880	14.6822
32	A	3096.9075	15.1328
33	A	3097.5058	14.3090
34	A	3155.8465	14.1946
35	A	3168.1370	8.1225
36	A	3237.6826	20.1647
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE