CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-308.198983
Energy at 298.15K	-308.211210
Nuclear repulsion energy	307.913527

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3018	15.20
2	A'	3101	2992	43.66
3	A'	3087	2978	36.67
4	A'	3052	2945	23.83
5	A'	3045	2938	5.42
6	A'	3038	2932	15.25
7	A'	1751	1690	118.12
8	A'	1555	1501	4.34
9	A'	1546	1492	11.61
10	A'	1525	1472	11.69
11	A'	1404	1354	0.83
12	A'	1373	1325	7.03
13	A'	1296	1250	2.07
14	A'	1276	1231	1.17
15	A'	1155	1114	1.65
16	A'	1040	1003	2.49
17	A'	1006	970	2.90
18	A'	895	863	4.47
19	A'	832	803	0.15
20	A'	745	719	3.56
21	A'	662	639	1.32
22	A'	487	470	0.15
23	A'	407	393	0.80
24	A'	306	296	0.12
25	A'	103	100	1.45
26	A"	3126	3016	18.93
27	A"	3093	2985	26.34
28	A"	3051	2944	19.72
29	A"	3037	2931	2.01
30	A"	1544	1490	5.77
31	A"	1515	1462	8.51
32	A"	1406	1356	0.93
33	A"	1396	1347	0.23
34	A"	1353	1305	8.62
35	A"	1329	1282	0.40
36	A"	1254	1210	24.86
37	A"	1152	1112	13.85
38	A"	1096	1057	20.40
39	A"	1064	1027	13.42
40	A"	943	910	1.75
41	A"	890	859	6.17
42	A"	779	752	6.67
43	A"	477	460	9.15
44	A"	415	400	1.94
45	A"	179	173	0.92

Unscaled Zero Point Vibrational Energy (zpe) 33457.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 32282.6 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/3-21G

A	B	C
0.13833	0.08224	0.05821

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	-1.069	0.000
C2	-0.184	-0.526	1.276
C3	-0.184	-0.526	-1.276
C4	-0.184	1.028	1.268
C5	-0.184	1.028	-1.268
C6	-0.879	1.570	0.000
O7	1.395	-1.866	0.000
H8	0.362	-0.923	2.135
H9	-1.225	-0.877	1.321
H10	0.362	-0.923	-2.135
H11	-1.225	-0.877	-1.321
H12	0.852	1.387	1.295
H13	-0.688	1.398	2.169
H14	0.852	1.387	-1.295
H15	-0.688	1.398	-2.169
H16	-0.857	2.666	0.000
H17	-1.932	1.257	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5262	1.5262	2.5328	2.5328	2.9560	1.2337	2.1422	2.1443	2.1422	2.1443	2.8055	3.4776	2.8055	3.4776	3.9586	3.3316
C2	1.5262		2.5510	1.5537	2.9809	2.5492	2.4328	1.0933	1.0995	3.4770	2.8190	2.1755	2.1797	3.3677	3.9772	3.5022	2.8031
C3	1.5262	2.5510		2.9809	1.5537	2.5492	2.4328	3.4770	2.8190	1.0933	1.0995	3.3677	3.9772	2.1755	2.1797	3.5022	2.8031
C4	2.5328	1.5537	2.9809		2.5369	1.5440	3.5326	2.2034	2.1713	3.9609	3.3786	1.0975	1.0959	2.7886	3.4938	2.1781	2.1713
C5	2.5328	2.9809	1.5537	2.5369		1.5440	3.5326	3.9609	3.3786	2.2034	2.1713	2.7886	3.4938	1.0975	1.0959	2.1781	2.1713
C6	2.9560	2.5492	2.5492	1.5440	1.5440		4.1198	3.5084	2.8016	3.5084	2.8016	2.1697	2.1842	2.1697	2.1842	1.0965	1.0987
O7	1.2337	2.4328	2.4328	3.5326	3.5326	4.1198		2.5527	3.0968	2.5527	3.0968	3.5428	4.4379	3.5428	4.4379	5.0607	4.5630
H8	2.1422	1.0933	3.4770	2.2034	3.9609	3.5084	2.5527		1.7847	4.2704	3.8032	2.5059	2.5470	4.1644	5.0013	4.3501	3.8172
H9	2.1443	1.0995	2.8190	2.1713	3.3786	2.8016	3.0968	1.7847		3.8032	2.6412	3.0727	2.4864	4.0353	4.2000	3.7987	2.6068
H10	2.1422	3.4770	1.0933	3.9609	2.2034	3.5084	2.5527	4.2704	3.8032		1.7847	4.1644	5.0013	2.5059	2.5470	4.3501	3.8172
H11	2.1443	2.8190	1.0995	3.3786	2.1713	2.8016	3.0968	3.8032	2.6412	1.7847		4.0353	4.2000	3.0727	2.4864	3.7987	2.6068
H12	2.8055	2.1755	3.3677	1.0975	2.7886	2.1697	3.5428	2.5059	3.0727	4.1644	4.0353		1.7708	2.5905	3.7913	2.4975	3.0735
H13	3.4776	2.1797	3.9772	1.0959	3.4938	2.1842	4.4379	2.5470	2.4864	5.0013	4.2000	1.7708		3.7913	4.3382	2.5183	2.5045
H14	2.8055	3.3677	2.1755	2.7886	1.0975	2.1697	3.5428	4.1644	4.0353	2.5059	3.0727	2.5905	3.7913		1.7708	2.4975	3.0735
H15	3.4776	3.9772	2.1797	3.4938	1.0959	2.1842	4.4379	5.0013	4.2000	2.5470	2.4864	3.7913	4.3382	1.7708		2.5183	2.5045
H16	3.9586	3.5022	3.5022	2.1781	2.1781	1.0965	5.0607	4.3501	3.7987	4.3501	3.7987	2.4975	2.5183	2.4975	2.5183		1.7720
H17	3.3316	2.8031	2.8031	2.1713	2.1713	1.0987	4.5630	3.8172	2.6068	3.8172	2.6068	3.0735	2.5045	3.0735	2.5045	1.7720

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.646	C1	C2	H8	108.604
C1	C2	H9	108.413	C1	C3	C5	110.646
C1	C3	H10	108.604	C1	C3	H11	108.413
C2	C1	C3	113.394	C2	C1	O7	123.303
C2	C4	C6	110.760	C2	C4	H12	109.071
C2	C4	H13	109.483	C3	C1	O7	123.303
C3	C5	C6	110.760	C3	C5	H14	109.071
C3	C5	H15	109.483	C4	C2	H8	111.514
C4	C2	H9	108.638	C4	C6	C5	110.474
C4	C6	H16	109.996	C4	C6	H17	109.339
C5	C3	H10	111.514	C5	C3	H11	108.638
C5	C6	H16	109.996	C5	C6	H17	109.339
C6	C4	H12	109.281	C6	C4	H13	110.511
C6	C5	H14	109.281	C6	C5	H15	110.511
H8	C2	H9	108.961	H10	C3	H11	108.961
H12	C4	H13	107.669	H14	C5	H15	107.669
H16	C6	H17	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.445
2	C	-0.454
3	C	-0.454
4	C	-0.372
5	C	-0.372
6	C	-0.371
7	O	-0.444
8	H	0.217
9	H	0.207
10	H	0.217
11	H	0.207
12	H	0.198
13	H	0.199
14	H	0.198
15	H	0.199
16	H	0.195
17	H	0.186

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

	x	y	z	Total
	-2.067	2.078	0.000	2.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.758	4.542	0.000
y	4.542	-47.286	0.000
z	0.000	0.000	-41.712

Traceless
	x	y	z
x	-1.259	4.542	0.000
y	4.542	-3.551	0.000
z	0.000	0.000	4.810

Polar
3z²-r²	9.620
x²-y²	1.528
xy	4.542
xz	0.000
yz	0.000

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

	x	y	z
x	8.155	-1.099	0.000
y	-1.099	8.886	0.000
z	0.000	0.000	8.822

<r²> (average value of r²) Å²

<r²>	209.817
(<r²>)^1/2	14.485

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)