CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-308.930176
Energy at 298.15K	-308.942511
HF Energy	-307.904365
Nuclear repulsion energy	309.846910

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	2981	13.65
2	A'	3149	2955	38.76
3	A'	3141	2947	37.27
4	A'	3096	2905	37.57
5	A'	3086	2896	7.94
6	A'	3084	2894	16.28
7	A'	1892	1776	155.53
8	A'	1570	1474	1.51
9	A'	1556	1460	10.90
10	A'	1536	1441	8.97
11	A'	1429	1341	3.17
12	A'	1399	1313	1.86
13	A'	1316	1235	0.23
14	A'	1291	1211	0.44
15	A'	1177	1104	0.49
16	A'	1066	1000	1.87
17	A'	1037	973	1.06
18	A'	902	846	2.93
19	A'	876	822	0.24
20	A'	783	735	1.82
21	A'	678	636	1.70
22	A'	493	463	0.37
23	A'	414	389	1.09
24	A'	316	296	0.25
25	A'	96	90	3.12
26	A"	3175	2979	13.83
27	A"	3145	2951	30.39
28	A"	3095	2904	15.20
29	A"	3081	2891	2.53
30	A"	1556	1460	6.24
31	A"	1529	1435	8.18
32	A"	1437	1348	2.50
33	A"	1414	1327	13.56
34	A"	1400	1314	10.24
35	A"	1329	1247	0.02
36	A"	1284	1205	25.39
37	A"	1192	1119	13.99
38	A"	1122	1053	1.42
39	A"	1102	1034	4.14
40	A"	950	892	6.45
41	A"	937	879	1.74
42	A"	795	746	2.66
43	A"	507	476	12.22
44	A"	423	397	2.31
45	A"	192	180	0.86

Unscaled Zero Point Vibrational Energy (zpe) 34112.7 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 32007.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G*

A	B	C
0.14013	0.08361	0.05857

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.395	1.085	0.000
C2	0.147	0.492	1.282
C3	0.147	0.492	-1.282
C4	0.147	-1.045	1.262
C5	0.147	-1.045	-1.262
C6	0.810	-1.601	0.000
O7	-1.208	1.991	0.000
H8	-0.432	0.891	2.118
H9	1.179	0.854	1.399
H10	-0.432	0.891	-2.118
H11	1.179	0.854	-1.399
H12	-0.890	-1.403	1.309
H13	0.647	-1.426	2.159
H14	-0.890	-1.403	-1.309
H15	0.647	-1.426	-2.159
H16	0.764	-2.696	0.000
H17	1.876	-1.332	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5132	1.5132	2.5341	2.5341	2.9438	1.2171	2.1277	2.1189	2.1277	2.1189	2.8544	3.4719	2.8544	3.4719	3.9545	3.3166
C2	1.5132		2.5641	1.5365	2.9716	2.5418	2.3933	1.0930	1.1001	3.4726	2.8958	2.1596	2.1672	3.3730	3.9710	3.4904	2.8210
C3	1.5132	2.5641		2.9716	1.5365	2.5418	2.3933	3.4726	2.8958	1.0930	1.1001	3.3730	3.9710	2.1596	2.1672	3.4904	2.8210
C4	2.5341	1.5365	2.9716		2.5231	1.5299	3.5558	2.1947	2.1654	3.9379	3.4277	1.0977	1.0959	2.7948	3.4779	2.1674	2.1595
C5	2.5341	2.9716	1.5365	2.5231		1.5299	3.5558	3.9379	3.4277	2.1947	2.1654	2.7948	3.4779	1.0977	1.0959	2.1674	2.1595
C6	2.9438	2.5418	2.5418	1.5299	1.5299		4.1199	3.4985	2.8491	3.4985	2.8491	2.1547	2.1722	2.1547	2.1722	1.0962	1.0990
O7	1.2171	2.3933	2.3933	3.5558	3.5558	4.1199		2.5100	2.9915	2.5100	2.9915	3.6515	4.4475	3.6515	4.4475	5.0847	4.5335
H8	2.1277	1.0930	3.4726	2.1947	3.9379	3.4985	2.5100		1.7650	4.2370	3.8694	2.4749	2.5564	4.1495	4.9830	4.3339	3.8414
H9	2.1189	1.1001	2.8958	2.1654	3.4277	2.8491	2.9915	1.7650		3.8694	2.7983	3.0626	2.4613	4.0873	4.2592	3.8378	2.6871
H10	2.1277	3.4726	1.0930	3.9379	2.1947	3.4985	2.5100	4.2370	3.8694		1.7650	4.1495	4.9830	2.4749	2.5564	4.3339	3.8414
H11	2.1189	2.8958	1.1001	3.4277	2.1654	2.8491	2.9915	3.8694	2.7983	1.7650		4.0873	4.2592	3.0626	2.4613	3.8378	2.6871
H12	2.8544	2.1596	3.3730	1.0977	2.7948	2.1547	3.6515	2.4749	3.0626	4.1495	4.0873		1.7564	2.6181	3.7934	2.4738	3.0606
H13	3.4719	2.1672	3.9710	1.0959	3.4779	2.1722	4.4475	2.5564	2.4613	4.9830	4.2592	1.7564		3.7934	4.3180	2.5074	2.4860
H14	2.8544	3.3730	2.1596	2.7948	1.0977	2.1547	3.6515	4.1495	4.0873	2.4749	3.0626	2.6181	3.7934		1.7564	2.4738	3.0606
H15	3.4719	3.9710	2.1672	3.4779	1.0959	2.1722	4.4475	4.9830	4.2592	2.5564	2.4613	3.7934	4.3180	1.7564		2.5074	2.4860
H16	3.9545	3.4904	3.4904	2.1674	2.1674	1.0962	5.0847	4.3339	3.8378	4.3339	3.8378	2.4738	2.5074	2.4738	2.5074		1.7598
H17	3.3166	2.8210	2.8210	2.1595	2.1595	1.0990	4.5335	3.8414	2.6871	3.8414	2.6871	3.0606	2.4860	3.0606	2.4860	1.7598

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.390	C1	C2	H8	108.374
C1	C2	H9	107.288	C1	C3	C5	112.390
C1	C3	H10	108.374	C1	C3	H11	107.288
C2	C1	C3	115.824	C2	C1	O7	122.087
C2	C4	C6	111.978	C2	C4	H12	108.996
C2	C4	H13	109.691	C3	C1	O7	122.087
C3	C5	C6	111.978	C3	C5	H14	108.996
C3	C5	H15	109.691	C4	C2	H8	112.057
C4	C2	H9	109.307	C4	C6	C5	111.097
C4	C6	H16	110.156	C4	C6	H17	109.370
C5	C3	H10	112.057	C5	C3	H11	109.307
C5	C6	H16	110.156	C5	C6	H17	109.370
C6	C4	H12	109.071	C6	C4	H13	110.543
C6	C5	H14	109.071	C6	C5	H15	110.543
H8	C2	H9	107.185	H10	C3	H11	107.185
H12	C4	H13	106.390	H14	C5	H15	106.390
H16	C6	H17	106.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP3=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H10O (cyclohexanone)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)