WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C8H6
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-308.485364002 Hartree
ZPE	0.108972 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-308.369937 Hartree
Enthalpy	-308.368993 Hartree
Free Energy	-308.406173 Hartree
Cv	25.296 cal/mol-K
Entropy	78.252 cal/mol-K
Dipole Moment	0.7403 Debye
Server	class (200610)
CPU time	1218 sec

Geometry Sequence Energies

Step	Energy (au)
0	-308.472707556
1	-308.485084349
2	-308.485351944
3	-308.485364002
4	-308.485364002
5	-308.485364002
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.098063
2	C	-0.079240
3	C	-0.098063
4	C	-0.400687
5	C	0.436783
6	C	-0.400687
7	H	0.098136
8	C	0.299146
9	C	-0.261536
10	H	0.142268
11	H	0.098136
12	H	0.088156
13	H	0.087493
14	H	0.088156

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	B1	139.0665	1.9069
2	B2	160.9696	1.3996
3	B1	364.6273	4.2386
4	A2	410.8277	0.0000
5	A1	473.0993	0.2679
6	B2	537.1211	5.1195
7	B1	549.7614	4.0294
8	B1	621.8120	50.8594
9	B2	638.0412	1.3380
10	B2	676.4127	43.2925
11	B1	703.5815	35.5783
12	B1	773.3435	46.0141
13	A1	775.4048	2.6848
14	A2	852.7768	0.0000
15	B1	934.2927	4.2342
16	A2	979.9337	0.0000
17	B1	998.6241	0.1101
18	A1	1017.7796	0.0362
19	A1	1048.4352	4.1064
20	B2	1100.9327	5.2188
21	B2	1184.8668	0.0469
22	A1	1201.5964	0.0383
23	A1	1218.7627	1.2863
24	B2	1307.0390	0.5233
25	B2	1357.3268	0.2793
26	B2	1477.4964	4.3137
27	A1	1525.6378	13.9370
28	B2	1608.3824	1.3662
29	A1	1638.0162	1.9737
30	A1	2193.8609	11.2086
31	A1	3163.4991	0.2425
32	B2	3172.3058	5.0787
33	A1	3182.4704	14.4728
34	B2	3190.4263	14.7655
35	A1	3194.0247	3.3883
36	A1	3460.5410	97.2085
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote