WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C10H10O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-459.347389398 Hartree
MP2 Energy	-460.79023824361 Hartree
ZPE	0.172691 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-460.607239 Hartree
Enthalpy	-460.606294 Hartree
Free Energy	-460.655005 Hartree
Cv	38.274 cal/mol-K
Entropy	102.520 cal/mol-K
Dipole Moment	2.7355 Debye
Server	batch (202917)
CPU time	24740 sec

Geometry Sequence Energies

Step	Energy
0	-459.347372365
1	-459.347769711
2	-459.347806053
3	-459.347753049
4	-459.347731851
5	-459.347520115
6	-459.346909154
7	-459.347611253
8	-459.347587872
9	-459.347533665
10	-459.347522461
11	-459.347438572
12	-459.347423646
13	-459.347456258
14	-459.347452758
15	-459.347363055
16	-459.347389938
17	-459.347387291
18	-459.347389398
19	-459.347389398
20	-459.347389398
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.577770
2	C	0.543951
3	C	-0.314208
4	C	-0.126764
5	C	-0.014080
6	C	-0.214913
7	C	-0.208492
8	C	-0.188764
9	C	-0.214186
10	C	-0.197870
11	H	0.285690
12	H	0.206599
13	H	0.205787
14	H	0.202608
15	H	0.202914
16	H	0.202945
17	H	0.193397
18	O	-0.571469
19	H	0.209891
20	H	0.190367
21	H	0.184368

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	22.9646	0.1425
2	A	38.2789	4.2796
3	A	128.6302	0.4863
4	A	133.7930	1.0428
5	A	176.9249	1.1099
6	A	208.0692	2.7606
7	A	321.0909	2.7761
8	A	343.6357	0.5795
9	A	398.8019	0.2537
10	A	455.3503	5.5259
11	A	493.5257	14.5686
12	A	507.7925	0.2507
13	A	558.0528	3.1933
14	A	620.0990	8.6188
15	A	633.9743	1.2245
16	A	717.5922	26.9363
17	A	731.5028	40.7289
18	A	776.6228	7.8461
19	A	792.0039	37.2872
20	A	834.2252	2.7153
21	A	873.5957	2.9419
22	A	891.0764	1.7460
23	A	905.6061	5.0994
24	A	917.5026	1.1817
25	A	973.9487	0.5893
26	A	1009.9766	39.6195
27	A	1022.1299	0.0992
28	A	1070.7621	6.5723
29	A	1073.5854	2.0001
30	A	1132.4045	4.4918
31	A	1214.7030	20.9539
32	A	1219.6930	45.7044
33	A	1240.9773	66.2949
34	A	1243.6550	5.4474
35	A	1323.4139	2.1711
36	A	1389.2891	10.5982
37	A	1437.9520	31.8760
38	A	1466.8445	4.6258
39	A	1491.3697	16.2914
40	A	1512.4522	7.0919
41	A	1530.8329	11.0755
42	A	1535.4785	10.2757
43	A	1554.7595	14.6904
44	A	1646.5248	12.6188
45	A	1674.4256	0.6164
46	A	1690.7614	103.2603
47	A	1758.5398	54.5051
48	A	3103.9160	1.6492
49	A	3168.7840	7.2603
50	A	3185.8856	6.1426
51	A	3205.1074	9.9649
52	A	3209.2668	10.2026
53	A	3222.6544	1.0056
54	A	3232.5530	6.3699
55	A	3233.7493	21.0407
56	A	3244.5389	18.5252
57	A	3300.7901	13.2323
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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