CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-309.843982
Energy at 298.15K	-309.856130
Nuclear repulsion energy	306.497143

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3013	29.22
2	A'	3108	2987	71.79
3	A'	3093	2973	62.16
4	A'	3044	2926	37.18
5	A'	3036	2918	26.12
6	A'	3031	2914	31.62
7	A'	1691	1625	180.96
8	A'	1526	1467	5.31
9	A'	1516	1457	13.48
10	A'	1497	1440	14.75
11	A'	1391	1337	0.88
12	A'	1352	1299	8.31
13	A'	1279	1230	0.26
14	A'	1255	1207	2.30
15	A'	1149	1105	1.34
16	A'	1051	1011	3.80
17	A'	1005	966	2.93
18	A'	883	849	8.15
19	A'	846	813	0.66
20	A'	754	725	2.79
21	A'	655	630	3.01
22	A'	478	460	0.40
23	A'	400	384	1.53
24	A'	300	289	0.32
25	A'	92	89	3.80
26	A"	3131	3010	27.33
27	A"	3099	2979	48.19
28	A"	3043	2926	36.47
29	A"	3029	2912	3.50
30	A"	1515	1457	10.72
31	A"	1489	1432	13.45
32	A"	1385	1332	0.29
33	A"	1384	1330	3.13
34	A"	1344	1292	13.04
35	A"	1303	1252	7.86
36	A"	1267	1218	26.35
37	A"	1144	1099	21.10
38	A"	1114	1071	1.22
39	A"	1079	1037	5.47
40	A"	931	895	12.17
41	A"	904	869	3.29
42	A"	780	750	3.63
43	A"	483	465	8.83
44	A"	418	402	2.51
45	A"	175	168	1.63

Unscaled Zero Point Vibrational Energy (zpe) 33291.8 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 32003.4 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/SDD

A	B	C
0.13783	0.08137	0.05706

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	1.082	0.000
C2	0.163	0.508	1.293
C3	0.163	0.508	-1.293
C4	0.163	-1.046	1.275
C5	0.163	-1.046	-1.275
C6	0.840	-1.598	0.000
O7	-1.298	1.962	0.000
H8	-0.406	0.904	2.140
H9	1.203	0.861	1.389
H10	-0.406	0.904	-2.140
H11	1.203	0.861	-1.389
H12	-0.875	-1.407	1.323
H13	0.673	-1.420	2.173
H14	-0.875	-1.407	-1.323
H15	0.673	-1.420	-2.173
H16	0.800	-2.696	0.000
H17	1.905	-1.318	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5261	1.5261	2.5458	2.5458	2.9570	1.2503	2.1476	2.1401	2.1476	2.1401	2.8565	3.4859	2.8565	3.4859	3.9667	3.3348
C2	1.5261		2.5852	1.5540	3.0012	2.5620	2.4334	1.0954	1.1020	3.5022	2.8976	2.1786	2.1795	3.4038	3.9984	3.5130	2.8354
C3	1.5261	2.5852		3.0012	1.5540	2.5620	2.4334	3.5022	2.8976	1.0954	1.1020	3.4038	3.9984	2.1786	2.1795	3.5130	2.8354
C4	2.5458	1.5540	3.0012		2.5502	1.5455	3.5790	2.2079	2.1750	3.9738	3.4373	1.1001	1.0981	2.8208	3.5058	2.1803	2.1759
C5	2.5458	3.0012	1.5540	2.5502		1.5455	3.5790	3.9738	3.4373	2.2079	2.1750	2.8208	3.5058	1.1001	1.0981	2.1803	2.1759
C6	2.9570	2.5620	2.5620	1.5455	1.5455		4.1528	3.5205	2.8477	3.5205	2.8477	2.1739	2.1870	2.1739	2.1870	1.0987	1.1016
O7	1.2503	2.4334	2.4334	3.5790	3.5790	4.1528		2.5486	3.0652	2.5486	3.0652	3.6443	4.4769	3.6443	4.4769	5.1087	4.5849
H8	2.1476	1.0954	3.5022	2.2079	3.9738	3.5205	2.5486		1.7763	4.2804	3.8789	2.4959	2.5620	4.1897	5.0169	4.3584	3.8551
H9	2.1401	1.1020	2.8976	2.1750	3.4373	2.8477	3.0652	1.7763		3.8789	2.7779	3.0767	2.4694	4.1006	4.2629	3.8401	2.6781
H10	2.1476	3.5022	1.0954	3.9738	2.2079	3.5205	2.5486	4.2804	3.8789		1.7763	4.1897	5.0169	2.4959	2.5620	4.3584	3.8551
H11	2.1401	2.8976	1.1020	3.4373	2.1750	2.8477	3.0652	3.8789	2.7779	1.7763		4.1006	4.2629	3.0767	2.4694	3.8401	2.6781
H12	2.8565	2.1786	3.4038	1.1001	2.8208	2.1739	3.6443	2.4959	3.0767	4.1897	4.1006		1.7658	2.6455	3.8233	2.4928	3.0799
H13	3.4859	2.1795	3.9984	1.0981	3.5058	2.1870	4.4769	2.5620	2.4694	5.0169	4.2629	1.7658		3.8233	4.3466	2.5237	2.5005
H14	2.8565	3.4038	2.1786	2.8208	1.1001	2.1739	3.6443	4.1897	4.1006	2.4959	3.0767	2.6455	3.8233		1.7658	2.4928	3.0799
H15	3.4859	3.9984	2.1795	3.5058	1.0981	2.1870	4.4769	5.0169	4.2629	2.5620	2.4694	3.8233	4.3466	1.7658		2.5237	2.5005
H16	3.9667	3.5130	3.5130	2.1803	2.1803	1.0987	5.1087	4.3584	3.8401	4.3584	3.8401	2.4928	2.5237	2.4928	2.5237		1.7667
H17	3.3348	2.8354	2.8354	2.1759	2.1759	1.1016	4.5849	3.8551	2.6781	3.8551	2.6781	3.0799	2.5005	3.0799	2.5005	1.7667

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.487	C1	C2	H8	108.901
C1	C2	H9	107.946	C1	C3	C5	111.487
C1	C3	H10	108.901	C1	C3	H11	107.946
C2	C1	C3	115.769	C2	C1	O7	122.115
C2	C4	C6	111.504	C2	C4	H12	109.147
C2	C4	H13	109.324	C3	C1	O7	122.115
C3	C5	C6	111.504	C3	C5	H14	109.147
C3	C5	H15	109.324	C4	C2	H8	111.731
C4	C2	H9	108.760	C4	C6	C5	111.184
C4	C6	H16	109.939	C4	C6	H17	109.425
C5	C3	H10	111.731	C5	C3	H11	108.760
C5	C6	H16	109.939	C5	C6	H17	109.425
C6	C4	H12	109.356	C6	C4	H13	110.500
C6	C5	H14	109.356	C6	C5	H15	110.500
H8	C2	H9	107.878	H10	C3	H11	107.878
H12	C4	H13	106.890	H14	C5	H15	106.890
H16	C6	H17	106.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.212
2	C	-0.451
3	C	-0.451
4	C	-0.350
5	C	-0.350
6	C	-0.347
7	O	-0.236
8	H	0.225
9	H	0.196
10	H	0.225
11	H	0.196
12	H	0.191
13	H	0.191
14	H	0.191
15	H	0.191
16	H	0.196
17	H	0.171

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

	x	y	z	Total
	2.488	-2.795	0.000	3.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.576	5.790	0.000
y	5.790	-49.145	0.000
z	0.000	0.000	-40.827

Traceless
	x	y	z
x	-0.590	5.790	0.000
y	5.790	-5.943	0.000
z	0.000	0.000	6.533

Polar
3z²-r²	13.066
x²-y²	3.569
xy	5.790
xz	0.000
yz	0.000

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

	x	y	z
x	8.380	-1.245	0.000
y	-1.245	9.575	0.000
z	0.000	0.000	9.090

<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/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)