WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-234.625910702 Hartree
ZPE	0.141863 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-234.477112 Hartree
Enthalpy	-234.476167 Hartree
Free Energy	-234.513852 Hartree
Cv	24.364 cal/mol-K
Entropy	79.315 cal/mol-K
Dipole Moment	0.2607 Debye
Server	batch (377167)
CPU time	72.5 sec

Geometry Sequence Energies

Step	Energy
0	-234.625910702
1	-234.625910702
2	-234.625910702
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.488908
2	C	-0.085162
3	C	-0.123482
4	C	-0.123482
5	C	-0.085162
6	C	-0.488908
7	H	0.154810
8	H	0.154810
9	H	0.153117
10	H	0.121249
11	H	0.113566
12	H	0.113566
13	H	0.121249
14	H	0.154810
15	H	0.153117
16	H	0.154810

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A2	-94.0554	0.0000
2	B1	145.2014	1.9234
3	A1	155.9051	0.0643
4	A2	194.0160	0.0000
5	B1	208.7041	0.7545
6	B2	343.4605	4.4625
7	A2	349.9291	0.0000
8	A1	378.7407	0.2769
9	B2	680.8958	4.2281
10	B1	758.2082	1.8534
11	A2	850.9525	0.0000
12	A1	890.1126	3.9605
13	B2	954.2563	10.8739
14	B1	1013.0120	48.5332
15	A2	1016.3081	0.0000
16	A2	1073.5318	0.0000
17	B1	1075.5128	0.0027
18	A1	1097.1608	3.9609
19	A1	1121.9211	0.5566
20	B2	1153.8025	3.1095
21	B2	1331.5707	1.1736
22	A1	1333.0411	0.3056
23	B2	1364.5215	2.9785
24	A1	1382.8644	0.0014
25	B2	1442.9787	3.0992
26	A1	1443.8704	1.5149
27	A2	1508.2149	0.0000
28	B1	1508.6568	11.3166
29	A1	1521.6506	15.3301
30	B2	1522.6874	0.9723
31	A1	1712.6550	0.0674
32	B2	1740.7004	10.9280
33	B2	3024.2168	90.2428
34	A1	3024.9229	4.6285
35	A2	3066.7999	0.0000
36	B1	3066.9553	56.6991
37	B2	3113.5319	0.2038
38	A1	3113.8027	28.6898
39	B2	3131.9525	16.9639
40	B2	3147.4425	24.0481
41	A1	3149.8367	0.9033
42	A1	3156.1347	80.7875
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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