CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-308.441172
Energy at 298.15K	-308.453307
HF Energy	-307.800671
Nuclear repulsion energy	303.644791

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3004	27.05
2	A'	3100	2985	53.80
3	A'	3089	2975	49.32
4	A'	3029	2917	53.14
5	A'	3027	2915	15.64
6	A'	3022	2911	35.69
7	A'	1596	1537	82.53
8	A'	1530	1474	7.17
9	A'	1524	1468	8.69
10	A'	1509	1453	10.67
11	A'	1412	1360	1.11
12	A'	1370	1320	7.26
13	A'	1284	1237	0.01
14	A'	1263	1216	1.80
15	A'	1166	1123	2.08
16	A'	1048	1009	2.90
17	A'	1006	969	4.35
18	A'	891	858	4.74
19	A'	831	800	0.37
20	A'	745	717	2.58
21	A'	650	626	1.28
22	A'	476	458	0.11
23	A'	389	375	0.90
24	A'	292	281	0.15
25	A'	100	96	3.32
26	A"	3117	3002	21.27
27	A"	3094	2980	45.68
28	A"	3029	2917	29.23
29	A"	3021	2910	7.79
30	A"	1518	1462	4.53
31	A"	1501	1446	10.61
32	A"	1408	1356	0.43
33	A"	1399	1347	3.53
34	A"	1362	1312	7.37
35	A"	1306	1258	2.97
36	A"	1270	1223	28.12
37	A"	1143	1100	19.83
38	A"	1102	1061	0.16
39	A"	1081	1041	7.82
40	A"	937	903	4.15
41	A"	892	859	7.36
42	A"	794	765	3.83
43	A"	477	460	9.02
44	A"	410	395	1.95
45	A"	182	175	1.28

Unscaled Zero Point Vibrational Energy (zpe) 33255.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 32028.3 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/LANL2DZ

A	B	C
0.13358	0.08048	0.05669

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.434	-1.075	0.000
C2	-0.186	-0.535	1.303
C3	-0.186	-0.535	-1.303
C4	-0.186	1.039	1.289
C5	-0.186	1.039	-1.289
C6	-0.884	1.589	0.000
O7	1.418	-1.886	0.000
H8	0.381	-0.931	2.163
H9	-1.234	-0.893	1.371
H10	0.381	-0.931	-2.163
H11	-1.234	-0.893	-1.371
H12	0.863	1.397	1.317
H13	-0.695	1.416	2.196
H14	0.863	1.397	-1.317
H15	-0.695	1.416	-2.196
H16	-0.854	2.695	0.000
H17	-1.949	1.279	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5412	1.5412	2.5531	2.5531	2.9723	1.2743	2.1687	2.1674	2.1687	2.1674	2.8345	3.5079	2.8345	3.5079	3.9846	3.3502
C2	1.5412		2.6056	1.5739	3.0320	2.5868	2.4692	1.1043	1.1096	3.5345	2.8939	2.1985	2.2046	3.4203	4.0381	3.5460	2.8447
C3	1.5412	2.6056		3.0320	1.5739	2.5868	2.4692	3.5345	2.8939	1.1043	1.1096	3.4203	4.0381	2.1985	2.2046	3.5460	2.8447
C4	2.5531	1.5739	3.0320		2.5775	1.5648	3.5766	2.2287	2.1994	4.0148	3.4502	1.1089	1.1064	2.8321	3.5421	2.2019	2.1968
C5	2.5531	3.0320	1.5739	2.5775		1.5648	3.5766	4.0148	3.4502	2.2287	2.1994	2.8321	3.5421	1.1089	1.1064	2.2019	2.1968
C6	2.9723	2.5868	2.5868	1.5648	1.5648		4.1677	3.5533	2.8564	3.5533	2.8564	2.1957	2.2113	2.1957	2.2113	1.1069	1.1099
O7	1.2743	2.4692	2.4692	3.5766	3.5766	4.1677		2.5820	3.1463	2.5820	3.1463	3.5813	4.4932	3.5813	4.4932	5.1135	4.6208
H8	2.1687	1.1043	3.5345	2.2287	4.0148	3.5533	2.5820		1.8000	4.3264	3.8861	2.5232	2.5815	4.2149	5.0665	4.3989	3.8719
H9	2.1674	1.1096	2.8939	2.1994	3.4502	2.8564	3.1463	1.8000		3.8861	2.7416	3.1056	2.5101	4.1071	4.2830	3.8596	2.6654
H10	2.1687	3.5345	1.1043	4.0148	2.2287	3.5533	2.5820	4.3264	3.8861		1.8000	4.2149	5.0665	2.5232	2.5815	4.3989	3.8719
H11	2.1674	2.8939	1.1096	3.4502	2.1994	2.8564	3.1463	3.8861	2.7416	1.8000		4.1071	4.2830	3.1056	2.5101	3.8596	2.6654
H12	2.8345	2.1985	3.4203	1.1089	2.8321	2.1957	3.5813	2.5232	3.1056	4.2149	4.1071		1.7887	2.6348	3.8436	2.5230	3.1075
H13	3.5079	2.2046	4.0381	1.1064	3.5421	2.2113	4.4932	2.5815	2.5101	5.0665	4.2830	1.7887		3.8436	4.3928	2.5469	2.5330
H14	2.8345	3.4203	2.1985	2.8321	1.1089	2.1957	3.5813	4.2149	4.1071	2.5232	3.1056	2.6348	3.8436		1.7887	2.5230	3.1075
H15	3.5079	4.0381	2.2046	3.5421	1.1064	2.2113	4.4932	5.0665	4.2830	2.5815	2.5101	3.8436	4.3928	1.7887		2.5469	2.5330
H16	3.9846	3.5460	3.5460	2.2019	2.2019	1.1069	5.1135	4.3989	3.8596	4.3989	3.8596	2.5230	2.5469	2.5230	2.5469		1.7908
H17	3.3502	2.8447	2.8447	2.1968	2.1968	1.1099	4.6208	3.8719	2.6654	3.8719	2.6654	3.1075	2.5330	3.1075	2.5330	1.7908

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.085	C1	C2	H8	109.004
C1	C2	H9	108.604	C1	C3	C5	110.085
C1	C3	H10	109.004	C1	C3	H11	108.604
C2	C1	C3	115.410	C2	C1	O7	122.282
C2	C4	C6	111.002	C2	C4	H12	108.829
C2	C4	H13	109.437	C3	C1	O7	122.282
C3	C5	C6	111.002	C3	C5	H14	108.829
C3	C5	H15	109.437	C4	C2	H8	111.438
C4	C2	H9	108.860	C4	C6	C5	110.888
C4	C6	H16	109.814	C4	C6	H17	109.249
C5	C3	H10	111.438	C5	C3	H11	108.860
C5	C6	H16	109.814	C5	C6	H17	109.249
C6	C4	H12	109.228	C6	C4	H13	110.575
C6	C5	H14	109.228	C6	C5	H15	110.575
H8	C2	H9	108.794	H10	C3	H11	108.794
H12	C4	H13	107.691	H14	C5	H15	107.691
H16	C6	H17	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)