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	-308.999138
Energy at 298.15K	-309.011435
HF Energy	-307.919387
Nuclear repulsion energy	309.383985

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'	3184	2998	18.48
2	A'	3155	2970	48.01
3	A'	3147	2962	41.75
4	A'	3099	2918	44.57
5	A'	3093	2912	7.90
6	A'	3089	2908	19.68
7	A'	1823	1717	147.49
8	A'	1563	1471	0.51
9	A'	1548	1458	7.46
10	A'	1529	1440	5.93
11	A'	1426	1343	5.70
12	A'	1394	1312	0.55
13	A'	1310	1233	0.47
14	A'	1283	1207	0.55
15	A'	1168	1099	0.51
16	A'	1058	996	1.75
17	A'	1030	970	0.57
18	A'	895	842	2.02
19	A'	868	818	0.09
20	A'	773	728	1.81
21	A'	667	628	1.29
22	A'	486	457	0.48
23	A'	409	385	0.96
24	A'	312	294	0.25
25	A'	94	89	3.09
26	A"	3183	2996	17.57
27	A"	3150	2965	35.14
28	A"	3097	2916	17.72
29	A"	3088	2907	4.76
30	A"	1548	1457	3.37
31	A"	1522	1433	5.17
32	A"	1432	1348	0.99
33	A"	1410	1327	11.06
34	A"	1394	1312	10.73
35	A"	1324	1246	0.02
36	A"	1276	1201	26.32
37	A"	1184	1115	14.05
38	A"	1114	1049	1.30
39	A"	1093	1029	4.50
40	A"	942	887	4.44
41	A"	930	876	1.88
42	A"	787	741	2.86
43	A"	496	467	11.54
44	A"	418	393	2.25
45	A"	189	178	0.73

Unscaled Zero Point Vibrational Energy (zpe) 33990.4 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 31998.6 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
0.13995	0.08314	0.05828

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	0.419	-1.074	0.000
C2	-0.165	-0.504	1.284
C3	-0.165	-0.504	-1.284
C4	-0.165	1.034	1.263
C5	-0.165	1.034	-1.263
C6	-0.841	1.576	0.000
O7	1.296	-1.926	0.000
H8	0.400	-0.903	2.126
H9	-1.198	-0.861	1.367
H10	0.400	-0.903	-2.126
H11	-1.198	-0.861	-1.367
H12	0.870	1.391	1.299
H13	-0.661	1.414	2.159
H14	0.870	1.391	-1.299
H15	-0.661	1.414	-2.159
H16	-0.812	2.668	0.000
H17	-1.897	1.286	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5206	1.5206	2.5251	2.5251	2.9337	1.2229	2.1326	2.1275	2.1326	2.1275	2.8223	3.4659	2.8223	3.4659	3.9392	3.3061
C2	1.5206		2.5672	1.5379	2.9748	2.5361	2.4087	1.0897	1.0962	3.4788	2.8672	2.1592	2.1657	3.3660	3.9717	3.4830	2.8024
C3	1.5206	2.5672		2.9748	1.5379	2.5361	2.4087	3.4788	2.8672	1.0897	1.0962	3.3660	3.9717	2.1592	2.1657	3.4830	2.8024
C4	2.5251	1.5379	2.9748		2.5258	1.5317	3.5335	2.1946	2.1609	3.9439	3.4023	1.0948	1.0922	2.7855	3.4782	2.1648	2.1588
C5	2.5251	2.9748	1.5379	2.5258		1.5317	3.5335	3.9439	3.4023	2.1946	2.1609	2.7855	3.4782	1.0948	1.0922	2.1648	2.1588
C6	2.9337	2.5361	2.5361	1.5317	1.5317		4.1021	3.4937	2.8174	3.4937	2.8174	2.1553	2.1723	2.1553	2.1723	1.0926	1.0957
O7	1.2229	2.4087	2.4087	3.5335	3.5335	4.1021		2.5231	3.0363	2.5231	3.0363	3.5875	4.4317	3.5875	4.4317	5.0546	4.5288
H8	2.1326	1.0897	3.4788	2.1946	3.9439	3.4937	2.5231		1.7691	4.2514	3.8411	2.4840	2.5487	4.1488	4.9851	4.3297	3.8196
H9	2.1275	1.0962	2.8672	2.1609	3.4023	2.8174	3.0363	1.7691		3.8411	2.7342	3.0582	2.4682	4.0563	4.2305	3.8048	2.6400
H10	2.1326	3.4788	1.0897	3.9439	2.1946	3.4937	2.5231	4.2514	3.8411		1.7691	4.1488	4.9851	2.4840	2.5487	4.3297	3.8196
H11	2.1275	2.8672	1.0962	3.4023	2.1609	2.8174	3.0363	3.8411	2.7342	1.7691		4.0563	4.2305	3.0582	2.4682	3.8048	2.6400
H12	2.8223	2.1592	3.3660	1.0948	2.7855	2.1553	3.5875	2.4840	3.0582	4.1488	4.0563		1.7554	2.5973	3.7809	2.4792	3.0582
H13	3.4659	2.1657	3.9717	1.0922	3.4782	2.1723	4.4317	2.5487	2.4682	4.9851	4.2305	1.7554		3.7809	4.3175	2.5014	2.4912
H14	2.8223	3.3660	2.1592	2.7855	1.0948	2.1553	3.5875	4.1488	4.0563	2.4840	3.0582	2.5973	3.7809		1.7554	2.4792	3.0582
H15	3.4659	3.9717	2.1657	3.4782	1.0922	2.1723	4.4317	4.9851	4.2305	2.5487	2.4682	3.7809	4.3175	1.7554		2.5014	2.4912
H16	3.9392	3.4830	3.4830	2.1648	2.1648	1.0926	5.0546	4.3297	3.8048	4.3297	3.8048	2.4792	2.5014	2.4792	2.5014		1.7572
H17	3.3061	2.8024	2.8024	2.1588	2.1588	1.0957	4.5288	3.8196	2.6400	3.8196	2.6400	3.0582	2.4912	3.0582	2.4912	1.7572

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.294	C1	C2	H8	108.437
C1	C2	H9	107.676	C1	C3	C5	111.294
C1	C3	H10	108.437	C1	C3	H11	107.676
C2	C1	C3	115.159	C2	C1	O7	122.420
C2	C4	C6	111.417	C2	C4	H12	109.031
C2	C4	H13	109.692	C3	C1	O7	122.420
C3	C5	C6	111.417	C3	C5	H14	109.031
C3	C5	H15	109.692	C4	C2	H8	112.141
C4	C2	H9	109.088	C4	C6	C5	111.079
C4	C6	H16	110.034	C4	C6	H17	109.378
C5	C3	H10	112.141	C5	C3	H11	109.088
C5	C6	H16	110.034	C5	C6	H17	109.378
C6	C4	H12	109.160	C6	C4	H13	110.648
C6	C5	H14	109.160	C6	C5	H15	110.648
H8	C2	H9	108.054	H10	C3	H11	108.054
H12	C4	H13	106.768	H14	C5	H15	106.768
H16	C6	H17	106.838

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)