CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-308.985279
Energy at 298.15K	-308.997590
HF Energy	-307.924627
Nuclear repulsion energy	310.442851

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3007	13.26
2	A'	3176	2983	40.35
3	A'	3166	2974	32.64
4	A'	3112	2923	45.27
5	A'	3107	2918	2.31
6	A'	3102	2913	24.30
7	A'	1755	1649	149.15
8	A'	1544	1450	1.37
9	A'	1531	1438	10.62
10	A'	1513	1421	8.83
11	A'	1411	1325	4.42
12	A'	1375	1292	4.02
13	A'	1299	1220	0.03
14	A'	1270	1193	0.95
15	A'	1157	1086	0.85
16	A'	1058	994	2.32
17	A'	1026	964	1.55
18	A'	893	839	3.51
19	A'	871	818	0.28
20	A'	779	732	3.04
21	A'	676	635	1.04
22	A'	490	460	0.32
23	A'	413	388	0.97
24	A'	314	295	0.19
25	A'	94	88	3.77
26	A"	3200	3006	14.04
27	A"	3172	2979	28.37
28	A"	3111	2922	19.82
29	A"	3103	2914	6.41
30	A"	1530	1437	5.83
31	A"	1506	1414	7.98
32	A"	1416	1330	2.30
33	A"	1399	1314	8.65
34	A"	1375	1291	12.44
35	A"	1316	1236	0.34
36	A"	1268	1191	19.51
37	A"	1172	1101	13.23
38	A"	1116	1048	1.63
39	A"	1084	1018	3.66
40	A"	941	884	4.71
41	A"	930	873	1.36
42	A"	789	741	3.73
43	A"	500	470	9.52
44	A"	416	390	1.78
45	A"	190	178	0.87

Unscaled Zero Point Vibrational Energy (zpe) 33932.9 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 31869.7 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=FULL/6-31+G**

A	B	C
0.13987	0.08419	0.05923

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	-1.058	0.000
C2	-0.179	-0.518	1.275
C3	-0.179	-0.518	-1.275
C4	-0.179	1.017	1.258
C5	-0.179	1.017	-1.258
C6	-0.854	1.556	0.000
O7	1.364	-1.856	0.000
H8	0.375	-0.919	2.122
H9	-1.212	-0.873	1.339
H10	0.375	-0.919	-2.122
H11	-1.212	-0.873	-1.339
H12	0.854	1.374	1.295
H13	-0.675	1.393	2.154
H14	0.854	1.374	-1.295
H15	-0.675	1.393	-2.154
H16	-0.827	2.647	0.000
H17	-1.909	1.264	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5115	1.5115	2.5013	2.5013	2.9111	1.2314	2.1275	2.1245	2.1275	2.1245	2.7882	3.4442	2.7882	3.4442	3.9117	3.2934
C2	1.5115		2.5504	1.5350	2.9621	2.5265	2.4081	1.0887	1.0947	3.4657	2.8336	2.1552	2.1610	3.3544	3.9570	3.4732	2.7917
C3	1.5115	2.5504		2.9621	1.5350	2.5265	2.4081	3.4657	2.8336	1.0887	1.0947	3.3544	3.9570	2.1552	2.1610	3.4732	2.7917
C4	2.5013	1.5350	2.9621		2.5165	1.5263	3.4959	2.1913	2.1557	3.9349	3.3744	1.0934	1.0910	2.7775	3.4687	2.1588	2.1533
C5	2.5013	2.9621	1.5350	2.5165		1.5263	3.4959	3.9349	3.3744	2.1913	2.1557	2.7775	3.4687	1.0934	1.0910	2.1588	2.1533
C6	2.9111	2.5265	2.5265	1.5263	1.5263		4.0702	3.4844	2.7968	3.4844	2.7968	2.1515	2.1677	2.1515	2.1677	1.0913	1.0944
O7	1.2314	2.4081	2.4081	3.4959	3.4959	4.0702		2.5222	3.0658	2.5222	3.0658	3.5173	4.3998	3.5173	4.3998	5.0084	4.5221
H8	2.1275	1.0887	3.4657	2.1913	3.9349	3.4844	2.5222		1.7706	4.2446	3.8083	2.4839	2.5395	4.1431	4.9735	4.3205	3.8060
H9	2.1245	1.0947	2.8336	2.1557	3.3744	2.7968	3.0658	1.7706		3.8083	2.6783	3.0528	2.4673	4.0320	4.1984	3.7859	2.6163
H10	2.1275	3.4657	1.0887	3.9349	2.1913	3.4844	2.5222	4.2446	3.8083		1.7706	4.1431	4.9735	2.4839	2.5395	4.3205	3.8060
H11	2.1245	2.8336	1.0947	3.3744	2.1557	2.7968	3.0658	3.8083	2.6783	1.7706		4.0320	4.1984	3.0528	2.4673	3.7859	2.6163
H12	2.7882	2.1552	3.3544	1.0934	2.7775	2.1515	3.5173	2.4839	3.0528	4.1431	4.0320		1.7540	2.5905	3.7732	2.4751	3.0533
H13	3.4442	2.1610	3.9570	1.0910	3.4687	2.1677	4.3998	2.5395	2.4673	4.9735	4.1984	1.7540		3.7732	4.3082	2.4972	2.4857
H14	2.7882	3.3544	2.1552	2.7775	1.0934	2.1515	3.5173	4.1431	4.0320	2.4839	3.0528	2.5905	3.7732		1.7540	2.4751	3.0533
H15	3.4442	3.9570	2.1610	3.4687	1.0910	2.1677	4.3998	4.9735	4.1984	2.5395	2.4673	3.7732	4.3082	1.7540		2.4972	2.4857
H16	3.9117	3.4732	3.4732	2.1588	2.1588	1.0913	5.0084	4.3205	3.7859	4.3205	3.7859	2.4751	2.4972	2.4751	2.4972		1.7557
H17	3.2934	2.7917	2.7917	2.1533	2.1533	1.0944	4.5221	3.8060	2.6163	3.8060	2.6163	3.0533	2.4857	3.0533	2.4857	1.7557

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.375	C1	C2	H8	108.719
C1	C2	H9	108.145	C1	C3	C5	110.375
C1	C3	H10	108.719	C1	C3	H11	108.145
C2	C1	C3	115.057	C2	C1	O7	122.462
C2	C4	C6	111.241	C2	C4	H12	109.008
C2	C4	H13	109.603	C3	C1	O7	122.462
C3	C5	C6	111.241	C3	C5	H14	109.008
C3	C5	H15	109.603	C4	C2	H8	112.152
C4	C2	H9	108.969	C4	C6	C5	111.048
C4	C6	H16	110.010	C4	C6	H17	109.394
C5	C3	H10	112.152	C5	C3	H11	108.969
C5	C6	H16	110.010	C5	C6	H17	109.394
C6	C4	H12	109.308	C6	C4	H13	110.734
C6	C5	H14	109.308	C6	C5	H15	110.734
H8	C2	H9	108.380	H10	C3	H11	108.380
H12	C4	H13	106.831	H14	C5	H15	106.831
H16	C6	H17	106.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)