CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-306.866796
Energy at 298.15K	-306.879128
HF Energy	-306.187199
Nuclear repulsion energy	306.796388

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3011	21.81
2	A'	3136	2994	31.15
3	A'	3122	2981	25.35
4	A'	3082	2943	24.42
5	A'	3080	2941	3.20
6	A'	3073	2934	16.53
7	A'	1659	1584	49.95
8	A'	1592	1520	5.07
9	A'	1584	1512	9.72
10	A'	1564	1493	9.57
11	A'	1426	1361	0.91
12	A'	1401	1337	6.07
13	A'	1319	1259	1.15
14	A'	1286	1228	0.56
15	A'	1172	1119	1.34
16	A'	1053	1006	1.96
17	A'	1013	967	3.22
18	A'	908	867	3.75
19	A'	832	795	0.12
20	A'	747	713	3.37
21	A'	664	634	0.51
22	A'	496	474	0.08
23	A'	412	393	0.41
24	A'	317	303	0.10
25	A'	113	108	1.34
26	A"	3151	3009	11.76
27	A"	3129	2987	25.29
28	A"	3081	2942	14.80
29	A"	3076	2937	6.10
30	A"	1580	1509	4.23
31	A"	1555	1485	6.51
32	A"	1428	1364	0.82
33	A"	1420	1356	0.19
34	A"	1381	1318	8.41
35	A"	1345	1284	0.11
36	A"	1268	1211	21.98
37	A"	1172	1119	12.10
38	A"	1111	1061	23.28
39	A"	1075	1027	9.68
40	A"	961	917	1.48
41	A"	894	853	6.29
42	A"	794	758	6.25
43	A"	480	458	8.35
44	A"	417	398	1.79
45	A"	192	183	0.82

Unscaled Zero Point Vibrational Energy (zpe) 33854.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32324.5 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 MP2=FULL/3-21G

A	B	C
0.13706	0.08170	0.05791

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

Geometric Data calculated at MP2=FULL/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	1.280
C3	-0.191	-0.530	-1.280
C4	-0.191	1.028	1.273
C5	-0.191	1.028	-1.273
C6	-0.890	1.569	0.000
O7	1.427	-1.856	0.000
H8	0.363	-0.926	2.138
H9	-1.229	-0.885	1.326
H10	0.363	-0.926	-2.138
H11	-1.229	-0.885	-1.326
H12	0.848	1.384	1.290
H13	-0.689	1.401	2.175
H14	0.848	1.384	-1.290
H15	-0.689	1.401	-2.175
H16	-0.873	2.666	0.000
H17	-1.941	1.248	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5310	1.5310	2.5344	2.5344	2.9588	1.2528	2.1443	2.1514	2.1443	2.1514	2.7973	3.4824	2.7973	3.4824	3.9615	3.3310
C2	1.5310		2.5609	1.5581	2.9909	2.5563	2.4528	1.0948	1.0989	3.4854	2.8286	2.1776	2.1856	3.3691	3.9896	3.5098	2.8043
C3	1.5310	2.5609		2.9909	1.5581	2.5563	2.4528	3.4854	2.8286	1.0948	1.0989	3.3691	3.9896	2.1776	2.1856	3.5098	2.8043
C4	2.5344	1.5581	2.9909		2.5451	1.5496	3.5435	2.2080	2.1779	3.9695	3.3904	1.0978	1.0964	2.7880	3.5034	2.1834	2.1751
C5	2.5344	2.9909	1.5581	2.5451		1.5496	3.5435	3.9695	3.3904	2.2080	2.1779	2.7880	3.5034	1.0978	1.0964	2.1834	2.1751
C6	2.9588	2.5563	2.5563	1.5496	1.5496		4.1355	3.5167	2.8103	3.5167	2.8103	2.1724	2.1908	2.1724	2.1908	1.0971	1.0986
O7	1.2528	2.4528	2.4528	3.5435	3.5435	4.1355		2.5626	3.1241	2.5626	3.1241	3.5356	4.4518	3.5356	4.4518	5.0735	4.5804
H8	2.1443	1.0948	3.4854	2.2080	3.9695	3.5167	2.5626		1.7877	4.2755	3.8128	2.5083	2.5543	4.1623	5.0124	4.3592	3.8217
H9	2.1514	1.0989	2.8286	2.1779	3.3904	2.8103	3.1241	1.7877		3.8128	2.6527	3.0768	2.4977	4.0388	4.2164	3.8076	2.6108
H10	2.1443	3.4854	1.0948	3.9695	2.2080	3.5167	2.5626	4.2755	3.8128		1.7877	4.1623	5.0124	2.5083	2.5543	4.3592	3.8217
H11	2.1514	2.8286	1.0989	3.3904	2.1779	2.8103	3.1241	3.8128	2.6527	1.7877		4.0388	4.2164	3.0768	2.4977	3.8076	2.6108
H12	2.7973	2.1776	3.3691	1.0978	2.7880	2.1724	3.5356	2.5083	3.0768	4.1623	4.0388		1.7735	2.5806	3.7910	2.5037	3.0756
H13	3.4824	2.1856	3.9896	1.0964	3.5034	2.1908	4.4518	2.5543	2.4977	5.0124	4.2164	1.7735		3.7910	4.3502	2.5230	2.5141
H14	2.7973	3.3691	2.1776	2.7880	1.0978	2.1724	3.5356	4.1623	4.0388	2.5083	3.0768	2.5806	3.7910		1.7735	2.5037	3.0756
H15	3.4824	3.9896	2.1856	3.5034	1.0964	2.1908	4.4518	5.0124	4.2164	2.5543	2.4977	3.7910	4.3502	1.7735		2.5230	2.5141
H16	3.9615	3.5098	3.5098	2.1834	2.1834	1.0971	5.0735	4.3592	3.8076	4.3592	3.8076	2.5037	2.5230	2.5037	2.5230		1.7750
H17	3.3310	2.8043	2.8043	2.1751	2.1751	1.0986	4.5804	3.8217	2.6108	3.8217	2.6108	3.0756	2.5141	3.0756	2.5141	1.7750

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.255	C1	C2	H8	108.351
C1	C2	H9	108.669	C1	C3	C5	110.255
C1	C3	H10	108.351	C1	C3	H11	108.669
C2	C1	C3	113.515	C2	C1	O7	123.240
C2	C4	C6	110.682	C2	C4	H12	108.918
C2	C4	H13	109.616	C3	C1	O7	123.240
C3	C5	C6	110.682	C3	C5	H14	108.918
C3	C5	H15	109.616	C4	C2	H8	111.474
C4	C2	H9	108.881	C4	C6	C5	110.412
C4	C6	H16	109.993	C4	C6	H17	109.255
C5	C3	H10	111.474	C5	C3	H11	108.881
C5	C6	H16	109.993	C5	C6	H17	109.255
C6	C4	H12	109.090	C6	C4	H13	110.614
C6	C5	H14	109.090	C6	C5	H15	110.614
H8	C2	H9	109.161	H10	C3	H11	109.161
H12	C4	H13	107.856	H14	C5	H15	107.856
H16	C6	H17	107.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)