WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C6H10
Symmetry	C2
Basis	6-311+G(2d,p)
RB3LYP Energy	-234.718835783 Hartree
ZPE	0.145660 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-234.567660 Hartree
Enthalpy	-234.566716 Hartree
Free Energy	-234.601161 Hartree
Cv	21.516 cal/mol-K
Entropy	72.496 cal/mol-K
Dipole Moment	0.3549 Debye
Server	class (274780)
CPU time	1274.9 sec

Geometry Sequence Energies

Step	Energy (au)
0	-234.715761810
1	-234.718773893
2	-234.718828872
3	-234.718835783
4	-234.718835783
5	-234.718835783
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.266830
2	C	-0.059443
3	C	-0.059443
4	C	-0.266830
5	C	-0.157598
6	C	-0.157598
7	H	0.097440
8	H	0.097294
9	H	0.097440
10	H	0.097294
11	H	0.111018
12	H	0.102884
13	H	0.075236
14	H	0.075236
15	H	0.111018
16	H	0.102884

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	B	166.2791	0.2763
2	A	275.4030	0.0359
3	A	401.5702	0.0221
4	B	458.2418	1.2306
5	A	503.3042	0.0164
6	B	654.3147	27.8254
7	B	730.3968	10.0929
8	A	819.9954	0.1965
9	A	828.1419	0.6770
10	B	878.5349	6.0732
11	A	907.3952	1.2019
12	B	936.0116	5.5638
13	A	998.4823	0.0000
14	B	1019.8518	1.5806
15	B	1045.3983	4.2885
16	A	1069.1332	0.1100
17	A	1100.3720	0.0032
18	A	1163.3396	0.0667
19	B	1164.3759	5.7516
20	A	1250.1650	0.0374
21	A	1271.3811	0.5272
22	B	1295.2280	2.3444
23	B	1358.9943	1.7934
24	B	1370.5644	1.4097
25	A	1370.8645	0.3109
26	A	1385.8703	0.0407
27	B	1426.5125	0.0573
28	A	1475.7834	0.0381
29	B	1482.3911	9.1802
30	B	1493.6883	5.5913
31	A	1502.2785	2.7192
32	A	1706.4043	5.0984
33	B	2985.4047	55.6955
34	A	2985.5149	0.1106
35	A	3005.0733	13.5351
36	B	3011.3743	17.8030
37	A	3028.7923	0.5170
38	B	3029.1821	92.5948
39	A	3053.4367	58.1230
40	B	3056.2834	56.6322
41	B	3124.4190	9.8511
42	A	3147.0499	39.0047
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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