CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-54.897795
Energy at 298.15K	-54.909882
HF Energy	-54.303030
Nuclear repulsion energy	164.509724

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3028	58.95
2	A'	3113	3008	80.31
3	A'	3101	2997	48.32
4	A'	3039	2936	4.59
5	A'	3037	2934	76.43
6	A'	3029	2927	47.72
7	A'	1592	1538	75.94
8	A'	1522	1471	3.57
9	A'	1515	1464	10.36
10	A'	1504	1454	10.63
11	A'	1400	1353	3.05
12	A'	1369	1323	5.30
13	A'	1281	1238	0.02
14	A'	1258	1216	1.60
15	A'	1154	1115	1.53
16	A'	1044	1008	2.70
17	A'	1003	969	3.85
18	A'	880	850	5.77
19	A'	831	803	0.29
20	A'	743	718	2.11
21	A'	644	623	1.49
22	A'	468	452	0.10
23	A'	382	369	0.95
24	A'	285	276	0.16
25	A'	98	94	3.45
26	A"	3131	3025	22.27
27	A"	3106	3001	49.83
28	A"	3037	2934	56.83
29	A"	3033	2931	3.80
30	A"	1511	1460	3.83
31	A"	1497	1447	8.28
32	A"	1399	1352	0.18
33	A"	1392	1345	6.10
34	A"	1363	1317	9.53
35	A"	1302	1258	3.13
36	A"	1268	1225	25.08
37	A"	1146	1107	16.31
38	A"	1102	1065	0.42
39	A"	1086	1049	5.79
40	A"	917	886	5.80
41	A"	892	862	5.59
42	A"	790	763	3.26
43	A"	474	458	9.21
44	A"	402	389	1.87
45	A"	179	173	1.28

Unscaled Zero Point Vibrational Energy (zpe) 33224.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 32105.1 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 MP2/CEP-31G

A	B	C
0.13180	0.07940	0.05589

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.433	-1.083	0.000
C2	-0.187	-0.537	1.313
C3	-0.187	-0.537	-1.313
C4	-0.187	1.046	1.297
C5	-0.187	1.046	-1.297
C6	-0.887	1.602	0.000
O7	1.424	-1.903	0.000
H8	0.392	-0.933	2.174
H9	-1.239	-0.899	1.388
H10	0.392	-0.933	-2.174
H11	-1.239	-0.899	-1.388
H12	0.866	1.407	1.330
H13	-0.703	1.421	2.209
H14	0.866	1.407	-1.330
H15	-0.703	1.421	-2.209
H16	-0.846	2.714	0.000
H17	-1.960	1.299	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5519	1.5519	2.5696	2.5696	2.9919	1.2858	2.1793	2.1811	2.1793	2.1811	2.8562	3.5279	2.8562	3.5279	4.0069	3.3770
C2	1.5519		2.6265	1.5831	3.0530	2.6051	2.4874	1.1101	1.1149	3.5568	2.9213	2.2108	2.2143	3.4463	4.0631	3.5673	2.8701
C3	1.5519	2.6265		3.0530	1.5831	2.6051	2.4874	3.5568	2.9213	1.1101	1.1149	3.4463	4.0631	2.2108	2.2143	3.5673	2.8701
C4	2.5696	1.5831	3.0530		2.5944	1.5748	3.6025	2.2404	2.2132	4.0371	3.4785	1.1142	1.1130	2.8540	3.5640	2.2130	2.2112
C5	2.5696	3.0530	1.5831	2.5944		1.5748	3.6025	4.0371	3.4785	2.2404	2.2132	2.8540	3.5640	1.1142	1.1130	2.2130	2.2112
C6	2.9919	2.6051	2.6051	1.5748	1.5748		4.1978	3.5751	2.8816	3.5751	2.8816	2.2094	2.2243	2.2094	2.2243	1.1131	1.1153
O7	1.2858	2.4874	2.4874	3.6025	3.6025	4.1978		2.5946	3.1663	2.5946	3.1663	3.6106	4.5230	3.6106	4.5230	5.1448	4.6589
H8	2.1793	1.1101	3.5568	2.2404	4.0371	3.5751	2.5946		1.8107	4.3473	3.9174	2.5314	2.5964	4.2398	5.0942	4.4219	3.9034
H9	2.1811	1.1149	2.9213	2.2132	3.4785	2.8816	3.1663	1.8107		3.9174	2.7759	3.1228	2.5191	4.1399	4.3141	3.8903	2.6977
H10	2.1793	3.5568	1.1101	4.0371	2.2404	3.5751	2.5946	4.3473	3.9174		1.8107	4.2398	5.0942	2.5314	2.5964	4.4219	3.9034
H11	2.1811	2.9213	1.1149	3.4785	2.2132	2.8816	3.1663	3.9174	2.7759	1.8107		4.1399	4.3141	3.1228	2.5191	3.8903	2.6977
H12	2.8562	2.2108	3.4463	1.1142	2.8540	2.2094	3.6106	2.5314	3.1228	4.2398	4.1399		1.7988	2.6610	3.8722	2.5319	3.1258
H13	3.5279	2.2143	4.0631	1.1130	3.5640	2.2243	4.5230	2.5964	2.5191	5.0942	4.3141	1.7988		3.8722	4.4187	2.5637	2.5448
H14	2.8562	3.4463	2.2108	2.8540	1.1142	2.2094	3.6106	4.2398	4.1399	2.5314	3.1228	2.6610	3.8722		1.7988	2.5319	3.1258
H15	3.5279	4.0631	2.2143	3.5640	1.1130	2.2243	4.5230	5.0942	4.3141	2.5964	2.5191	3.8722	4.4187	1.7988		2.5637	2.5448
H16	4.0069	3.5673	3.5673	2.2130	2.2130	1.1131	5.1448	4.4219	3.8903	4.4219	3.8903	2.5319	2.5637	2.5319	2.5637		1.8011
H17	3.3770	2.8701	2.8701	2.2112	2.2112	1.1153	4.6589	3.9034	2.6977	3.9034	2.6977	3.1258	2.5448	3.1258	2.5448	1.8011

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.095	C1	C2	H8	108.763
C1	C2	H9	108.633	C1	C3	C5	110.095
C1	C3	H10	108.763	C1	C3	H11	108.633
C2	C1	C3	115.605	C2	C1	O7	122.181
C2	C4	C6	111.163	C2	C4	H12	108.852
C2	C4	H13	109.190	C3	C1	O7	122.181
C3	C5	C6	111.163	C3	C5	H14	108.852
C3	C5	H15	109.190	C4	C2	H8	111.369
C4	C2	H9	108.994	C4	C6	C5	110.914
C4	C6	H16	109.639	C4	C6	H17	109.371
C5	C3	H10	111.369	C5	C3	H11	108.994
C5	C6	H16	109.639	C5	C6	H17	109.371
C6	C4	H12	109.298	C6	C4	H13	110.516
C6	C5	H14	109.298	C6	C5	H15	110.516
H8	C2	H9	108.937	H10	C3	H11	108.937
H12	C4	H13	107.743	H14	C5	H15	107.743
H16	C6	H17	107.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)