CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-306.914700
Energy at 298.15K	-306.926957
HF Energy	-306.186684
Nuclear repulsion energy	305.995139

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3004	18.93
2	A'	3076	2982	37.35
3	A'	3064	2969	31.84
4	A'	3029	2935	26.10
5	A'	3025	2932	3.74
6	A'	3018	2925	15.41
7	A'	1702	1649	77.96
8	A'	1571	1523	4.14
9	A'	1563	1515	9.98
10	A'	1544	1497	9.17
11	A'	1411	1368	0.73
12	A'	1387	1344	4.89
13	A'	1305	1265	0.69
14	A'	1275	1235	0.94
15	A'	1160	1125	1.55
16	A'	1042	1010	1.79
17	A'	1000	970	2.30
18	A'	896	869	2.85
19	A'	818	793	0.12
20	A'	736	713	2.51
21	A'	654	634	0.83
22	A'	490	475	0.10
23	A'	405	393	0.52
24	A'	312	302	0.14
25	A'	111	108	1.74
26	A"	3097	3001	14.90
27	A"	3069	2975	27.77
28	A"	3026	2933	11.79
29	A"	3022	2929	7.22
30	A"	1560	1512	4.22
31	A"	1536	1489	6.43
32	A"	1413	1369	0.62
33	A"	1404	1361	0.15
34	A"	1368	1326	7.41
35	A"	1329	1288	0.02
36	A"	1256	1217	21.49
37	A"	1162	1126	11.22
38	A"	1097	1064	24.18
39	A"	1062	1029	6.07
40	A"	949	920	1.57
41	A"	880	853	6.59
42	A"	784	760	5.24
43	A"	475	460	9.22
44	A"	414	401	1.85
45	A"	189	183	0.84

Unscaled Zero Point Vibrational Energy (zpe) 33393.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 32364.5 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/3-21G

A	B	C
0.13629	0.08133	0.05753

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	-1.072	0.000
C2	-0.187	-0.530	1.286
C3	-0.187	-0.530	-1.286
C4	-0.187	1.033	1.277
C5	-0.187	1.033	-1.277
C6	-0.890	1.576	0.000
O7	1.413	-1.870	0.000
H8	0.369	-0.927	2.146
H9	-1.229	-0.887	1.335
H10	0.369	-0.927	-2.146
H11	-1.229	-0.887	-1.335
H12	0.854	1.391	1.295
H13	-0.688	1.407	2.182
H14	0.854	1.391	-1.295
H15	-0.688	1.407	-2.182
H16	-0.873	2.676	0.000
H17	-1.944	1.253	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5371	1.5371	2.5448	2.5448	2.9701	1.2462	2.1525	2.1576	2.1525	2.1576	2.8116	3.4956	2.8116	3.4956	3.9770	3.3415
C2	1.5371		2.5727	1.5625	3.0022	2.5651	2.4521	1.0981	1.1028	3.4995	2.8431	2.1851	2.1921	3.3821	4.0042	3.5216	2.8140
C3	1.5371	2.5727		3.0022	1.5625	2.5651	2.4521	3.4995	2.8431	1.0981	1.1028	3.3821	4.0042	2.1851	2.1921	3.5216	2.8140
C4	2.5448	1.5625	3.0022		2.5544	1.5555	3.5523	2.2144	2.1853	3.9833	3.4050	1.1018	1.1001	2.7983	3.5155	2.1914	2.1832
C5	2.5448	3.0022	1.5625	2.5544		1.5555	3.5523	3.9833	3.4050	2.2144	2.1853	2.7983	3.5155	1.1018	1.1001	2.1914	2.1832
C6	2.9701	2.5651	2.5651	1.5555	1.5555		4.1444	3.5285	2.8216	3.5285	2.8216	2.1804	2.1980	2.1804	2.1980	1.1007	1.1026
O7	1.2462	2.4521	2.4521	3.5523	3.5523	4.1444		2.5661	3.1193	2.5661	3.1193	3.5532	4.4631	3.5532	4.4631	5.0887	4.5852
H8	2.1525	1.0981	3.4995	2.2144	3.9833	3.5285	2.5661		1.7928	4.2917	3.8301	2.5164	2.5626	4.1772	5.0297	4.3736	3.8348
H9	2.1576	1.1028	2.8431	2.1853	3.4050	2.8216	3.1193	1.7928		3.8301	2.6693	3.0879	2.5053	4.0558	4.2340	3.8216	2.6214
H10	2.1525	3.4995	1.0981	3.9833	2.2144	3.5285	2.5661	4.2917	3.8301		1.7928	4.1772	5.0297	2.5164	2.5626	4.3736	3.8348
H11	2.1576	2.8431	1.1028	3.4050	2.1853	2.8216	3.1193	3.8301	2.6693	1.7928		4.0558	4.2340	3.0879	2.5053	3.8216	2.6214
H12	2.8116	2.1851	3.3821	1.1018	2.7983	2.1804	3.5532	2.5164	3.0879	4.1772	4.0558		1.7795	2.5903	3.8042	2.5127	3.0869
H13	3.4956	2.1921	4.0042	1.1001	3.5155	2.1980	4.4631	2.5626	2.5053	5.0297	4.2340	1.7795		3.8042	4.3645	2.5310	2.5227
H14	2.8116	3.3821	2.1851	2.7983	1.1018	2.1804	3.5532	4.1772	4.0558	2.5164	3.0879	2.5903	3.8042		1.7795	2.5127	3.0869
H15	3.4956	4.0042	2.1921	3.5155	1.1001	2.1980	4.4631	5.0297	4.2340	2.5626	2.5053	3.8042	4.3645	1.7795		2.5310	2.5227
H16	3.9770	3.5216	3.5216	2.1914	2.1914	1.1007	5.0887	4.3736	3.8216	4.3736	3.8216	2.5127	2.5310	2.5127	2.5310		1.7812
H17	3.3415	2.8140	2.8140	2.1832	2.1832	1.1026	4.5852	3.8348	2.6214	3.8348	2.6214	3.0869	2.5227	3.0869	2.5227	1.7812

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.374	C1	C2	H8	108.392
C1	C2	H9	108.514	C1	C3	C5	110.374
C1	C3	H10	108.392	C1	C3	H11	108.514
C2	C1	C3	113.623	C2	C1	O7	123.188
C2	C4	C6	110.711	C2	C4	H12	108.976
C2	C4	H13	109.614	C3	C1	O7	123.188
C3	C5	C6	110.711	C3	C5	H14	108.976
C3	C5	H15	109.614	C4	C2	H8	111.482
C4	C2	H9	108.933	C4	C6	C5	110.392
C4	C6	H16	110.001	C4	C6	H17	109.259
C5	C3	H10	111.482	C5	C3	H11	108.933
C5	C6	H16	110.001	C5	C6	H17	109.259
C6	C4	H12	109.086	C6	C4	H13	110.552
C6	C5	H14	109.086	C6	C5	H15	110.552
H8	C2	H9	109.090	H10	C3	H11	109.090
H12	C4	H13	107.837	H14	C5	H15	107.837
H16	C6	H17	107.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)