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	-306.867182
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	3010	21.91
2	A'	3135	2992	31.36
3	A'	3121	2979	25.45
4	A'	3082	2942	24.33
5	A'	3080	2939	3.34
6	A'	3073	2933	16.57
7	A'	1658	1583	49.97
8	A'	1592	1520	5.04
9	A'	1584	1512	9.67
10	A'	1564	1493	9.54
11	A'	1425	1360	0.94
12	A'	1400	1337	6.03
13	A'	1319	1259	1.15
14	A'	1286	1227	0.55
15	A'	1172	1118	1.34
16	A'	1053	1005	1.96
17	A'	1013	967	3.22
18	A'	908	867	3.74
19	A'	832	794	0.12
20	A'	746	712	3.37
21	A'	664	633	0.51
22	A'	496	473	0.08
23	A'	411	393	0.41
24	A'	317	303	0.10
25	A'	113	108	1.34
26	A"	3150	3007	11.86
27	A"	3128	2986	25.37
28	A"	3081	2941	14.85
29	A"	3076	2936	6.14
30	A"	1580	1508	4.19
31	A"	1555	1484	6.47
32	A"	1428	1363	0.83
33	A"	1420	1355	0.19
34	A"	1380	1318	8.36
35	A"	1344	1283	0.12
36	A"	1268	1210	21.98
37	A"	1172	1118	12.04
38	A"	1111	1060	23.36
39	A"	1075	1026	9.70
40	A"	961	917	1.46
41	A"	893	853	6.29
42	A"	793	757	6.26
43	A"	479	458	8.36
44	A"	417	398	1.79
45	A"	192	183	0.82

Unscaled Zero Point Vibrational Energy (zpe) 33849.2 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 32309.1 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 MP2/3-21G

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)