WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H12
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-235.868781317 Hartree
ZPE	0.170971 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-235.692550 Hartree
Enthalpy	-235.691606 Hartree
Free Energy	-235.725673 Hartree
Cv	20.928 cal/mol-K
Entropy	71.700 cal/mol-K
Dipole Moment	0.0273 Debye
Server	batch (507769)
CPU time	493.7 sec

Step	Energy
0	-235.866202078
1	-235.868621329
2	-235.868773574
3	-235.868781317
4	-235.868781317
5	-235.868781317
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.29474	0.14325710622
b	4.16245	0.13884438681
c	2.48257	0.08280962158

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A2	-93.6122	0.0000
2	B2	213.9299	0.0445
3	A1	294.2361	0.0034
4	A1	444.0040	0.3904
5	A2	464.3635	0.0000
6	B2	560.7010	0.8914
7	A1	780.9402	1.8931
8	B1	781.7069	1.1215
9	A1	803.3218	0.1036
10	B1	867.6908	1.2663
11	B2	872.0817	1.1964
12	A2	895.2599	0.0000
13	A1	970.0986	0.0034
14	B2	1017.5264	1.1174
15	A2	1039.0842	0.0000
16	A1	1070.1204	0.1518
17	B1	1111.9335	0.0033
18	B1	1131.3496	0.0052
19	B2	1175.2639	1.9493
20	B1	1184.5735	0.1031
21	A2	1270.7735	0.0000
22	A2	1281.4071	0.0000
23	A1	1315.3838	0.2067
24	B2	1324.3548	1.4874
25	A2	1358.9758	0.0000
26	A1	1378.4174	0.0597
27	B1	1389.3765	0.6432
28	B2	1394.7943	5.3018
29	A2	1399.4022	0.0000
30	B1	1407.3010	4.5374
31	A2	1513.4853	0.0000
32	B2	1515.3449	0.3997
33	B2	1524.2414	0.9679
34	B1	1533.4439	2.0248
35	A1	1535.9024	7.2982
36	A1	1550.8711	0.0850
37	B2	3026.1874	36.9723
38	A2	3030.4967	0.0000
39	B2	3031.9599	2.7411
40	A1	3040.7848	45.7306
41	B1	3045.0127	75.9000
42	A1	3045.6389	6.0166
43	A2	3062.2682	0.0000
44	B2	3063.3132	65.3972
45	B2	3074.6479	58.0838
46	A1	3076.1573	1.1918
47	B1	3085.4166	60.0653
48	A1	3094.1593	141.9544
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875