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	-234.648296508 Hartree
ZPE	0.146919 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-234.495880 Hartree
Enthalpy	-234.494935 Hartree
Free Energy	-234.529366 Hartree
Cv	21.339 cal/mol-K
Entropy	72.465 cal/mol-K
Dipole Moment	0.2279 Debye
Server	batch (126883)
CPU time	303.6 sec

Geometry Sequence Energies

Step	Energy
0	-234.646017589
1	-234.648252858
2	-234.648292339
3	-234.648296508
4	-234.648296508
5	-234.648296508
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.262931
2	C	-0.294094
3	C	-0.105489
4	C	-0.105489
5	C	-0.294094
6	C	-0.262931
7	H	0.129325
8	H	0.135286
9	H	0.142299
10	H	0.138567
11	H	0.117037
12	H	0.117037
13	H	0.142299
14	H	0.138567
15	H	0.135286
16	H	0.129325

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	B	165.9530	0.3325
2	A	277.3893	0.0725
3	A	397.0304	0.0038
4	B	456.3429	1.1432
5	A	501.7230	0.0196
6	B	656.9811	19.4938
7	B	734.2842	7.8448
8	A	828.4904	0.2963
9	A	834.9305	0.6751
10	B	888.7865	3.9859
11	A	916.4423	0.4935
12	B	943.0985	3.3791
13	A	1002.0598	0.0110
14	B	1022.6689	1.1095
15	B	1055.0332	3.3452
16	A	1080.3442	0.1387
17	A	1107.6386	0.0009
18	A	1170.0289	0.0023
19	B	1172.0949	3.8701
20	A	1259.9717	0.1092
21	A	1281.7837	0.9461
22	B	1304.8215	1.6807
23	B	1366.7388	1.1843
24	B	1389.4669	3.1072
25	A	1391.0851	0.0779
26	A	1402.9571	1.4538
27	B	1437.4278	0.5848
28	A	1503.8558	0.0001
29	B	1510.6812	3.6118
30	B	1520.0966	3.1094
31	A	1530.5491	0.8276
32	A	1737.3248	2.6507
33	B	3003.1087	68.3795
34	A	3003.1559	0.0018
35	A	3029.7265	16.7272
36	B	3033.1047	9.5896
37	A	3048.9110	1.7779
38	B	3049.0736	105.2755
39	A	3077.4776	56.2948
40	B	3082.2409	64.6485
41	B	3145.9315	11.1861
42	A	3169.3326	50.5939
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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