WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H8
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-307.583172262 Hartree
MP2 Energy	-308.59343877405 Hartree
ZPE	0.133844 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-308.452671 Hartree
Enthalpy	-308.451726 Hartree
Free Energy	-308.490697 Hartree
Cv	26.868 cal/mol-K
Entropy	82.021 cal/mol-K
Dipole Moment	0.1153 Debye
Server	batch (388077)
CPU time	5486.9 sec

Geometry Sequence Energies

Step	Energy
0	-307.584230076
1	-307.583204039
2	-307.583196179
3	-307.583019411
4	-307.583143680
5	-307.583172262
6	-307.583172262
7	-307.583172262
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.197097
2	C	-0.204692
3	C	-0.198060
4	C	-0.218183
5	C	0.026829
6	C	-0.224255
7	H	0.202221
8	C	-0.150930
9	C	-0.402220
10	H	0.182037
11	H	0.181037
12	H	0.191559
13	H	0.206000
14	H	0.201870
15	H	0.201628
16	H	0.202256

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	82.5073	0.1319
2	A	191.9208	0.9730
3	A	234.7864	0.9865
4	A	396.8028	0.1170
5	A	409.4076	1.7437
6	A	462.3986	3.8460
7	A	494.1101	0.1801
8	A	569.4040	3.7586
9	A	633.0651	0.0547
10	A	678.5511	8.9998
11	A	742.9687	67.3445
12	A	798.2178	0.1354
13	A	831.5808	0.0857
14	A	861.9560	0.3271
15	A	884.5560	0.0727
16	A	890.8112	0.2600
17	A	917.2977	38.2392
18	A	1020.9924	9.3207
19	A	1024.2314	12.2009
20	A	1056.9981	5.7521
21	A	1076.3123	0.2419
22	A	1132.4748	3.6253
23	A	1215.3557	0.0310
24	A	1234.5508	0.0922
25	A	1259.5347	1.7871
26	A	1346.9653	1.5882
27	A	1375.7442	1.4616
28	A	1461.8451	2.5856
29	A	1490.2593	4.9586
30	A	1509.5999	3.3753
31	A	1556.1564	11.5245
32	A	1651.1255	1.9970
33	A	1677.8339	1.7099
34	A	1714.9189	3.3501
35	A	3197.4590	11.5492
36	A	3211.2168	7.4777
37	A	3216.9041	1.1475
38	A	3220.2057	1.6248
39	A	3229.0186	7.8912
40	A	3236.3946	26.4065
41	A	3246.0478	13.3515
42	A	3308.1126	11.5387
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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