CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-306.854852
Energy at 298.15K	-306.867162
HF Energy	-306.187133
Nuclear repulsion energy	306.736857

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3000	21.91
2	A'	3135	2982	31.36
3	A'	3121	2969	25.45
4	A'	3082	2932	24.33
5	A'	3080	2930	3.34
6	A'	3073	2923	16.57
7	A'	1658	1578	49.97
8	A'	1592	1514	5.04
9	A'	1584	1507	9.67
10	A'	1564	1488	9.54
11	A'	1425	1356	0.94
12	A'	1400	1332	6.03
13	A'	1319	1255	1.15
14	A'	1286	1223	0.55
15	A'	1172	1114	1.34
16	A'	1053	1002	1.96
17	A'	1013	963	3.22
18	A'	908	864	3.74
19	A'	832	791	0.12
20	A'	746	710	3.37
21	A'	664	631	0.51
22	A'	496	472	0.08
23	A'	411	391	0.41
24	A'	317	302	0.10
25	A'	113	108	1.34
26	A"	3150	2997	11.86
27	A"	3128	2976	25.37
28	A"	3081	2931	14.85
29	A"	3076	2926	6.14
30	A"	1580	1503	4.19
31	A"	1555	1479	6.47
32	A"	1428	1358	0.83
33	A"	1420	1351	0.19
34	A"	1380	1313	8.36
35	A"	1344	1279	0.12
36	A"	1268	1206	21.98
37	A"	1172	1115	12.04
38	A"	1111	1056	23.36
39	A"	1075	1022	9.70
40	A"	961	914	1.46
41	A"	893	850	6.29
42	A"	793	755	6.26
43	A"	479	456	8.36
44	A"	417	397	1.79
45	A"	192	182	0.82

Unscaled Zero Point Vibrational Energy (zpe) 33849.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 32200.7 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 MP2/3-21G*

A	B	C
0.13700	0.08166	0.05789

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	-1.067	0.000
C2	-0.191	-0.530	1.281
C3	-0.191	-0.530	-1.281
C4	-0.191	1.028	1.273
C5	-0.191	1.028	-1.273
C6	-0.890	1.569	0.000
O7	1.428	-1.857	0.000
H8	0.363	-0.927	2.138
H9	-1.230	-0.886	1.327
H10	0.363	-0.927	-2.138
H11	-1.230	-0.886	-1.327
H12	0.848	1.384	1.291
H13	-0.690	1.401	2.175
H14	0.848	1.384	-1.291
H15	-0.690	1.401	-2.175
H16	-0.872	2.666	0.000
H17	-1.941	1.249	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5313	1.5313	2.5350	2.5350	2.9595	1.2529	2.1447	2.1518	2.1447	2.1518	2.7980	3.4831	2.7980	3.4831	3.9622	3.3321
C2	1.5313		2.5614	1.5584	2.9916	2.5569	2.4532	1.0950	1.0990	3.4860	2.8291	2.1780	2.1859	3.3700	3.9903	3.5105	2.8052
C3	1.5313	2.5614		2.9916	1.5584	2.5569	2.4532	3.4860	2.8291	1.0950	1.0990	3.3700	3.9903	2.1780	2.1859	3.5105	2.8052
C4	2.5350	1.5584	2.9916		2.5457	1.5499	3.5441	2.2083	2.1784	3.9702	3.3912	1.0979	1.0966	2.7889	3.5041	2.1838	2.1755
C5	2.5350	2.9916	1.5584	2.5457		1.5499	3.5441	3.9702	3.3912	2.2083	2.1784	2.7889	3.5041	1.0979	1.0966	2.1838	2.1755
C6	2.9595	2.5569	2.5569	1.5499	1.5499		4.1363	3.5174	2.8112	3.5174	2.8112	2.1728	2.1912	2.1728	2.1912	1.0972	1.0987
O7	1.2529	2.4532	2.4532	3.5441	3.5441	4.1363		2.5631	3.1246	2.5631	3.1246	3.5363	4.4526	3.5363	4.4526	5.0742	4.5816
H8	2.1447	1.0950	3.4860	2.2083	3.9702	3.5174	2.5631		1.7880	4.2762	3.8135	2.5085	2.5547	4.1633	5.0132	4.3598	3.8227
H9	2.1518	1.0990	2.8291	2.1784	3.3912	2.8112	3.1246	1.7880		3.8135	2.6533	3.0773	2.4980	4.0398	4.2171	3.8086	2.6120
H10	2.1447	3.4860	1.0950	3.9702	2.2083	3.5174	2.5631	4.2762	3.8135		1.7880	4.1633	5.0132	2.5085	2.5547	4.3598	3.8227
H11	2.1518	2.8291	1.0990	3.3912	2.1784	2.8112	3.1246	3.8135	2.6533	1.7880		4.0398	4.2171	3.0773	2.4980	3.8086	2.6120
H12	2.7980	2.1780	3.3700	1.0979	2.7889	2.1728	3.5363	2.5085	3.0773	4.1633	4.0398		1.7738	2.5818	3.7921	2.5039	3.0761
H13	3.4831	2.1859	3.9903	1.0966	3.5041	2.1912	4.4526	2.5547	2.4980	5.0132	4.2171	1.7738		3.7921	4.3509	2.5235	2.5143
H14	2.7980	3.3700	2.1780	2.7889	1.0979	2.1728	3.5363	4.1633	4.0398	2.5085	3.0773	2.5818	3.7921		1.7738	2.5039	3.0761
H15	3.4831	3.9903	2.1859	3.5041	1.0966	2.1912	4.4526	5.0132	4.2171	2.5547	2.4980	3.7921	4.3509	1.7738		2.5235	2.5143
H16	3.9622	3.5105	3.5105	2.1838	2.1838	1.0972	5.0742	4.3598	3.8086	4.3598	3.8086	2.5039	2.5235	2.5039	2.5235		1.7753
H17	3.3321	2.8052	2.8052	2.1755	2.1755	1.0987	4.5816	3.8227	2.6120	3.8227	2.6120	3.0761	2.5143	3.0761	2.5143	1.7753

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.257	C1	C2	H8	108.349
C1	C2	H9	108.669	C1	C3	C5	110.257
C1	C3	H10	108.349	C1	C3	H11	108.669
C2	C1	C3	113.511	C2	C1	O7	123.242
C2	C4	C6	110.689	C2	C4	H12	108.918
C2	C4	H13	109.611	C3	C1	O7	123.242
C3	C5	C6	110.689	C3	C5	H14	108.918
C3	C5	H15	109.611	C4	C2	H8	111.467
C4	C2	H9	108.886	C4	C6	C5	110.418
C4	C6	H16	109.988	C4	C6	H17	109.256
C5	C3	H10	111.467	C5	C3	H11	108.886
C5	C6	H16	109.988	C5	C6	H17	109.256
C6	C4	H12	109.091	C6	C4	H13	110.608
C6	C5	H14	109.091	C6	C5	H15	110.608
H8	C2	H9	109.164	H10	C3	H11	109.164
H12	C4	H13	107.859	H14	C5	H15	107.859
H16	C6	H17	107.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)