CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-55.826253
Energy at 298.15K	-55.838428
Nuclear repulsion energy	166.390864

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3004	30.80
2	A'	3050	2972	83.62
3	A'	3036	2958	72.31
4	A'	2987	2911	42.48
5	A'	2982	2906	25.26
6	A'	2973	2897	30.90
7	A'	1661	1618	168.81
8	A'	1525	1486	3.01
9	A'	1515	1476	10.38
10	A'	1496	1458	12.05
11	A'	1379	1344	5.03
12	A'	1346	1311	5.65
13	A'	1271	1239	0.08
14	A'	1250	1219	2.99
15	A'	1143	1114	1.36
16	A'	1034	1007	3.66
17	A'	996	970	1.56
18	A'	877	855	4.65
19	A'	832	811	0.35
20	A'	743	725	2.57
21	A'	648	632	2.22
22	A'	476	464	0.16
23	A'	395	385	1.56
24	A'	297	289	0.19
25	A'	94	91	3.83
26	A"	3080	3001	33.64
27	A"	3042	2964	54.74
28	A"	2987	2911	34.74
29	A"	2975	2899	4.25
30	A"	1513	1474	7.08
31	A"	1488	1450	10.62
32	A"	1375	1340	0.21
33	A"	1374	1339	5.36
34	A"	1338	1304	8.85
35	A"	1293	1260	3.70
36	A"	1256	1224	27.25
37	A"	1134	1105	18.58
38	A"	1092	1064	0.37
39	A"	1074	1046	6.51
40	A"	928	904	4.49
41	A"	891	868	5.81
42	A"	776	756	3.51
43	A"	477	465	10.16
44	A"	412	401	2.51
45	A"	173	169	1.12

Unscaled Zero Point Vibrational Energy (zpe) 32882.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 32043.7 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 B3LYP/CEP-121G

A	B	C
0.13612	0.08074	0.05658

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	1.086	0.000
C2	0.167	0.514	1.301
C3	0.167	0.514	-1.301
C4	0.167	-1.049	1.282
C5	0.167	-1.049	-1.282
C6	0.846	-1.605	0.000
O7	-1.318	1.958	0.000
H8	-0.405	0.913	2.146
H9	1.207	0.868	1.399
H10	-0.405	0.913	-2.146
H11	1.207	0.868	-1.399
H12	-0.872	-1.409	1.332
H13	0.676	-1.423	2.182
H14	-0.872	-1.409	-1.332
H15	0.676	-1.423	-2.182
H16	0.802	-2.703	0.000
H17	1.914	-1.330	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5345	1.5345	2.5562	2.5562	2.9694	1.2584	2.1529	2.1503	2.1529	2.1503	2.8657	3.4980	2.8657	3.4980	3.9786	3.3526
C2	1.5345		2.6023	1.5623	3.0191	2.5768	2.4465	1.0955	1.1032	3.5169	2.9155	2.1860	2.1875	3.4221	4.0174	3.5277	2.8534
C3	1.5345	2.6023		3.0191	1.5623	2.5768	2.4465	3.5169	2.9155	1.0955	1.1032	3.4221	4.0174	2.1860	2.1875	3.5277	2.8534
C4	2.5562	1.5623	3.0191		2.5648	1.5538	3.5904	2.2182	2.1840	3.9910	3.4566	1.1011	1.0989	2.8364	3.5211	2.1877	2.1850
C5	2.5562	3.0191	1.5623	2.5648		1.5538	3.5904	3.9910	3.4566	2.2182	2.1840	2.8364	3.5211	1.1011	1.0989	2.1877	2.1850
C6	2.9694	2.5768	2.5768	1.5538	1.5538		4.1683	3.5364	2.8643	3.5364	2.8643	2.1824	2.1956	2.1824	2.1956	1.0995	1.1027
O7	1.2584	2.4465	2.4465	3.5904	3.5904	4.1683		2.5557	3.0856	2.5557	3.0856	3.6489	4.4910	3.6489	4.4910	5.1211	4.6103
H8	2.1529	1.0955	3.5169	2.2182	3.9910	3.5364	2.5557		1.7768	4.2918	3.8947	2.5049	2.5743	4.2081	5.0351	4.3748	3.8743
H9	2.1503	1.1032	2.9155	2.1840	3.4566	2.8643	3.0856	1.7768		3.8947	2.7987	3.0847	2.4790	4.1196	4.2844	3.8572	2.7000
H10	2.1529	3.5169	1.0955	3.9910	2.2182	3.5364	2.5557	4.2918	3.8947		1.7768	4.2081	5.0351	2.5049	2.5743	4.3748	3.8743
H11	2.1503	2.9155	1.1032	3.4566	2.1840	2.8643	3.0856	3.8947	2.7987	1.7768		4.1196	4.2844	3.0847	2.4790	3.8572	2.7000
H12	2.8657	2.1860	3.4221	1.1011	2.8364	2.1824	3.6489	2.5049	3.0847	4.2081	4.1196		1.7658	2.6640	3.8394	2.5004	3.0888
H13	3.4980	2.1875	4.0174	1.0989	3.5211	2.1956	4.4910	2.5743	2.4790	5.0351	4.2844	1.7658		3.8394	4.3630	2.5324	2.5099
H14	2.8657	3.4221	2.1860	2.8364	1.1011	2.1824	3.6489	4.2081	4.1196	2.5049	3.0847	2.6640	3.8394		1.7658	2.5004	3.0888
H15	3.4980	4.0174	2.1875	3.5211	1.0989	2.1956	4.4910	5.0351	4.2844	2.5743	2.4790	3.8394	4.3630	1.7658		2.5324	2.5099
H16	3.9786	3.5277	3.5277	2.1877	2.1877	1.0995	5.1211	4.3748	3.8572	4.3748	3.8572	2.5004	2.5324	2.5004	2.5324		1.7666
H17	3.3526	2.8534	2.8534	2.1850	2.1850	1.1027	4.6103	3.8743	2.7000	3.8743	2.7000	3.0888	2.5099	3.0888	2.5099	1.7666

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.264	C1	C2	H8	108.738
C1	C2	H9	108.106	C1	C3	C5	111.264
C1	C3	H10	108.738	C1	C3	H11	108.106
C2	C1	C3	115.973	C2	C1	O7	122.010
C2	C4	C6	111.572	C2	C4	H12	109.093
C2	C4	H13	109.335	C3	C1	O7	122.010
C3	C5	C6	111.572	C3	C5	H14	109.093
C3	C5	H15	109.335	C4	C2	H8	111.951
C4	C2	H9	108.825	C4	C6	C5	111.250
C4	C6	H16	109.896	C4	C6	H17	109.505
C5	C3	H10	111.951	C5	C3	H11	108.825
C5	C6	H16	109.896	C5	C6	H17	109.505
C6	C4	H12	109.397	C6	C4	H13	110.552
C6	C5	H14	109.397	C6	C5	H15	110.552
H8	C2	H9	107.826	H10	C3	H11	107.826
H12	C4	H13	106.761	H14	C5	H15	106.761
H16	C6	H17	106.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.094
2	C	-0.321
3	C	-0.321
4	C	-0.268
5	C	-0.268
6	C	-0.242
7	O	-0.140
8	H	0.169
9	H	0.146
10	H	0.169
11	H	0.146
12	H	0.137
13	H	0.146
14	H	0.137
15	H	0.146
16	H	0.146
17	H	0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.501	-2.763	0.000	3.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.603	5.774	0.000
y	5.774	-49.886	0.000
z	0.000	0.000	-41.677

Traceless
	x	y	z
x	-0.822	5.774	0.000
y	5.774	-5.746	0.000
z	0.000	0.000	6.568

Polar
3z²-r²	13.135
x²-y²	3.282
xy	5.774
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.470	-1.234	0.000
y	-1.234	10.556	0.000
z	0.000	0.000	10.239

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)