CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-308.496081
Energy at 298.15K	-308.508320
HF Energy	-307.763023
Nuclear repulsion energy	305.071773

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	2966	19.42
2	A'	3052	2941	48.84
3	A'	3043	2932	48.61
4	A'	2998	2889	47.14
5	A'	2992	2883	5.52
6	A'	2988	2879	17.44
7	A'	1674	1613	103.60
8	A'	1556	1499	3.82
9	A'	1549	1492	7.37
10	A'	1530	1474	8.60
11	A'	1413	1362	2.64
12	A'	1382	1332	2.74
13	A'	1297	1250	0.05
14	A'	1274	1228	1.54
15	A'	1168	1125	1.07
16	A'	1051	1013	2.08
17	A'	1014	977	1.04
18	A'	895	863	2.75
19	A'	840	809	0.13
20	A'	752	724	1.45
21	A'	651	627	1.99
22	A'	484	466	0.29
23	A'	404	389	1.05
24	A'	306	295	0.24
25	A'	97	94	3.42
26	A"	3076	2964	19.39
27	A"	3046	2935	40.58
28	A"	2997	2888	14.37
29	A"	2987	2879	5.52
30	A"	1545	1488	4.06
31	A"	1524	1468	6.78
32	A"	1412	1360	1.99
33	A"	1402	1351	1.90
34	A"	1369	1320	6.40
35	A"	1316	1268	1.41
36	A"	1281	1234	28.81
37	A"	1154	1112	16.41
38	A"	1105	1065	3.31
39	A"	1099	1059	4.28
40	A"	947	913	3.28
41	A"	903	870	5.61
42	A"	790	761	2.66
43	A"	487	469	10.94
44	A"	421	406	2.62
45	A"	185	179	0.98

Unscaled Zero Point Vibrational Energy (zpe) 33265.7 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 32054.8 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 QCISD/6-31G

A	B	C
0.13676	0.08059	0.05649

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	1.084	0.000
C2	0.162	0.507	1.299
C3	0.162	0.507	-1.299
C4	0.162	-1.053	1.281
C5	0.162	-1.053	-1.281
C6	0.845	-1.607	0.000
O7	-1.291	1.981	0.000
H8	-0.427	0.905	2.141
H9	1.203	0.870	1.410
H10	-0.427	0.905	-2.141
H11	1.203	0.870	-1.410
H12	-0.884	-1.413	1.318
H13	0.665	-1.433	2.186
H14	-0.884	-1.413	-1.318
H15	0.665	-1.433	-2.186
H16	0.807	-2.710	0.000
H17	1.915	-1.319	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5318	1.5318	2.5556	2.5556	2.9685	1.2580	2.1487	2.1521	2.1487	2.1521	2.8633	3.5027	2.8633	3.5027	3.9845	3.3429
C2	1.5318		2.5986	1.5600	3.0148	2.5736	2.4433	1.1016	1.1081	3.5130	2.9252	2.1863	2.1919	3.4105	4.0209	3.5295	2.8456
C3	1.5318	2.5986		3.0148	1.5600	2.5736	2.4433	3.5130	2.9252	1.1016	1.1081	3.4105	4.0209	2.1863	2.1919	3.5295	2.8456
C4	2.5556	1.5600	3.0148		2.5612	1.5536	3.5991	2.2180	2.1902	3.9859	3.4670	1.1067	1.1038	2.8245	3.5238	2.1919	2.1872
C5	2.5556	3.0148	1.5600	2.5612		1.5536	3.5991	3.9859	3.4670	2.2180	2.1902	2.8245	3.5238	1.1067	1.1038	2.1919	2.1872
C6	2.9685	2.5736	2.5736	1.5536	1.5536		4.1753	3.5371	2.8722	3.5371	2.8722	2.1830	2.2006	2.1830	2.2006	1.1043	1.1076
O7	1.2580	2.4433	2.4433	3.5991	3.5991	4.1753		2.5472	3.0726	2.5472	3.0726	3.6635	4.5013	3.6635	4.5013	5.1391	4.6008
H8	2.1487	1.1016	3.5130	2.2180	3.9859	3.5371	2.5472		1.7867	4.2822	3.9076	2.5015	2.5809	4.1891	5.0384	4.3793	3.8751
H9	2.1521	1.1081	2.9252	2.1902	3.4670	2.8722	3.0726	1.7867		3.9076	2.8203	3.0942	2.4890	4.1244	4.3043	3.8682	2.6996
H10	2.1487	3.5130	1.1016	3.9859	2.2180	3.5371	2.5472	4.2822	3.9076		1.7867	4.1891	5.0384	2.5015	2.5809	4.3793	3.8751
H11	2.1521	2.9252	1.1081	3.4670	2.1902	2.8722	3.0726	3.9076	2.8203	1.7867		4.1244	4.3043	3.0942	2.4890	3.8682	2.6996
H12	2.8633	2.1863	3.4105	1.1067	2.8245	2.1830	3.6635	2.5015	3.0942	4.1891	4.1244		1.7759	2.6367	3.8319	2.5065	3.0952
H13	3.5027	2.1919	4.0209	1.1038	3.5238	2.2006	4.5013	2.5809	2.4890	5.0384	4.3043	1.7759		3.8319	4.3726	2.5361	2.5208
H14	2.8633	3.4105	2.1863	2.8245	1.1067	2.1830	3.6635	4.1891	4.1244	2.5015	3.0942	2.6367	3.8319		1.7759	2.5065	3.0952
H15	3.5027	4.0209	2.1919	3.5238	1.1038	2.2006	4.5013	5.0384	4.3043	2.5809	2.4890	3.8319	4.3726	1.7759		2.5361	2.5208
H16	3.9845	3.5295	3.5295	2.1919	2.1919	1.1043	5.1391	4.3793	3.8682	4.3793	3.8682	2.5065	2.5361	2.5065	2.5361		1.7780
H17	3.3429	2.8456	2.8456	2.1872	2.1872	1.1076	4.6008	3.8751	2.6996	3.8751	2.6996	3.0952	2.5208	3.0952	2.5208	1.7780

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.497	C1	C2	H8	108.251
C1	C2	H9	108.146	C1	C3	C5	111.497
C1	C3	H10	108.251	C1	C3	H11	108.146
C2	C1	C3	116.039	C2	C1	O7	121.980
C2	C4	C6	111.494	C2	C4	H12	108.957
C2	C4	H13	109.552	C3	C1	O7	121.980
C3	C5	C6	111.494	C3	C5	H14	108.957
C3	C5	H15	109.552	C4	C2	H8	111.730
C4	C2	H9	109.176	C4	C6	C5	111.031
C4	C6	H16	109.956	C4	C6	H17	109.409
C5	C3	H10	111.730	C5	C3	H11	109.176
C5	C6	H16	109.956	C5	C6	H17	109.409
C6	C4	H12	109.135	C6	C4	H13	110.667
C6	C5	H14	109.135	C6	C5	H15	110.667
H8	C2	H9	107.912	H10	C3	H11	107.912
H12	C4	H13	106.911	H14	C5	H15	106.911
H16	C6	H17	106.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)