WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-234.56189269 Hartree
ZPE	0.145615 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-234.410911 Hartree
Enthalpy	-234.409967 Hartree
Free Energy	-234.443920 Hartree
Cv	21.664 cal/mol-K
Entropy	71.461 cal/mol-K
Dipole Moment	1.5026 Debye
Server	batch (126885)
CPU time	369.6 sec

Geometry Sequence Energies

Step	Energy
0	-234.547833720
1	-234.560383026
2	-234.561769309
3	-234.561877978
4	-234.561891126
5	-234.561892690
6	-234.561892690
7	-234.561892690
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.281099
2	C	-0.119368
3	C	-0.119368
4	C	-0.281099
5	C	-0.271426
6	C	-0.271426
7	H	0.139321
8	H	0.141905
9	H	0.141905
10	H	0.139321
11	H	0.133849
12	H	0.143538
13	H	0.113279
14	H	0.113279
15	H	0.133849
16	H	0.143538

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	259.5000	0.3854
2	B	310.0818	0.8418
3	B	403.1533	12.8617
4	A	492.9992	0.1561
5	B	533.4327	4.4886
6	A	571.5705	2.8430
7	A	761.0680	1.5852
8	B	781.0054	48.0545
9	B	793.4553	102.0995
10	A	846.7145	2.8513
11	B	874.3914	12.8949
12	A	929.5123	0.0050
13	B	946.9756	0.0093
14	A	992.7441	1.3381
15	B	1055.8185	3.7307
16	A	1064.1972	28.1610
17	B	1094.8187	5.9742
18	A	1145.8046	2.4789
19	A	1191.7540	4.0966
20	B	1235.5230	3.8279
21	A	1240.6262	0.3735
22	B	1291.7859	4.8702
23	A	1324.3055	0.2809
24	B	1340.2171	0.0163
25	B	1355.8236	0.1537
26	A	1358.1405	1.1866
27	A	1386.8051	4.3825
28	B	1504.4110	5.8705
29	A	1507.3036	1.1924
30	B	1514.4293	4.6808
31	A	1522.3465	0.0040
32	A	1614.9211	6.7269
33	B	3033.1951	8.2028
34	A	3039.7944	27.9734
35	B	3046.1347	144.7202
36	A	3048.8358	6.8453
37	A	3070.0424	10.9354
38	B	3070.3724	37.4322
39	A	3072.0707	9.2006
40	B	3082.3723	27.0915
41	A	3102.2756	0.0490
42	B	3106.8996	127.5183
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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