CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-309.891278
Energy at 298.15K	-309.903424
Nuclear repulsion energy	308.473021

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2995	17.66
2	A'	3086	2964	54.77
3	A'	3079	2957	50.70
4	A'	3040	2919	42.80
5	A'	3025	2905	17.03
6	A'	3024	2904	13.07
7	A'	1818	1746	183.97
8	A'	1534	1473	0.62
9	A'	1519	1459	7.80
10	A'	1498	1439	6.81
11	A'	1397	1342	7.54
12	A'	1362	1308	2.19
13	A'	1285	1234	0.20
14	A'	1261	1211	0.50
15	A'	1148	1102	0.46
16	A'	1032	991	2.65
17	A'	1007	967	0.71
18	A'	881	846	3.35
19	A'	845	812	0.15
20	A'	752	722	3.17
21	A'	655	629	1.55
22	A'	479	460	0.30
23	A'	404	388	1.24
24	A'	306	293	0.19
25	A'	94	90	2.60
26	A"	3118	2994	22.40
27	A"	3082	2959	39.04
28	A"	3037	2917	20.06
29	A"	3017	2898	2.20
30	A"	1519	1458	3.83
31	A"	1490	1431	5.80
32	A"	1399	1343	0.33
33	A"	1383	1328	8.60
34	A"	1353	1299	10.61
35	A"	1302	1250	0.25
36	A"	1249	1199	31.00
37	A"	1144	1098	22.16
38	A"	1086	1043	0.59
39	A"	1071	1029	7.75
40	A"	926	889	3.24
41	A"	903	867	2.81
42	A"	767	736	4.39
43	A"	490	470	9.85
44	A"	415	399	2.44
45	A"	179	172	0.86

Unscaled Zero Point Vibrational Energy (zpe) 33288.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 31967.3 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 B3LYP/6-31G*

A	B	C
0.13959	0.08246	0.05772

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	1.086	0.000
C2	0.158	0.501	1.287
C3	0.158	0.501	-1.287
C4	0.158	-1.042	1.267
C5	0.158	-1.042	-1.267
C6	0.829	-1.591	0.000
O7	-1.264	1.956	0.000
H8	-0.407	0.903	2.133
H9	1.196	0.857	1.381
H10	-0.407	0.903	-2.133
H11	1.196	0.857	-1.381
H12	-0.879	-1.401	1.312
H13	0.659	-1.422	2.166
H14	-0.879	-1.401	-1.312
H15	0.659	-1.422	-2.166
H16	0.791	-2.688	0.000
H17	1.894	-1.314	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5246	1.5246	2.5417	2.5417	2.9517	1.2165	2.1405	2.1330	2.1405	2.1330	2.8506	3.4826	2.8506	3.4826	3.9615	3.3295
C2	1.5246		2.5736	1.5435	2.9840	2.5467	2.4069	1.0940	1.1012	3.4891	2.8843	2.1673	2.1728	3.3842	3.9835	3.4968	2.8224
C3	1.5246	2.5736		2.9840	1.5435	2.5467	2.4069	3.4891	2.8843	1.0940	1.1012	3.3842	3.9835	2.1673	2.1728	3.4968	2.8224
C4	2.5417	1.5435	2.9840		2.5341	1.5354	3.5518	2.2028	2.1669	3.9574	3.4195	1.0989	1.0967	2.8035	3.4898	2.1715	2.1662
C5	2.5417	2.9840	1.5435	2.5341		1.5354	3.5518	3.9574	3.4195	2.2028	2.1669	2.8035	3.4898	1.0989	1.0967	2.1715	2.1662
C6	2.9517	2.5467	2.5467	1.5354	1.5354		4.1188	3.5071	2.8345	3.5071	2.8345	2.1629	2.1790	2.1629	2.1790	1.0970	1.1001
O7	1.2165	2.4069	2.4069	3.5518	3.5518	4.1188		2.5279	3.0274	2.5279	3.0274	3.6253	4.4492	3.6253	4.4492	5.0784	4.5460
H8	2.1405	1.0940	3.4891	2.2028	3.9574	3.5071	2.5279		1.7718	4.2654	3.8623	2.4911	2.5578	4.1716	5.0018	4.3451	3.8421
H9	2.1330	1.1012	2.8843	2.1669	3.4195	2.8345	3.0274	1.7718		3.8623	2.7614	3.0678	2.4689	4.0816	4.2492	3.8254	2.6659
H10	2.1405	3.4891	1.0940	3.9574	2.2028	3.5071	2.5279	4.2654	3.8623		1.7718	4.1716	5.0018	2.4911	2.5578	4.3451	3.8421
H11	2.1330	2.8843	1.1012	3.4195	2.1669	2.8345	3.0274	3.8623	2.7614	1.7718		4.0816	4.2492	3.0678	2.4689	3.8254	2.6659
H12	2.8506	2.1673	3.3842	1.0989	2.8035	2.1629	3.6253	2.4911	3.0678	4.1716	4.0816		1.7593	2.6249	3.8033	2.4839	3.0694
H13	3.4826	2.1728	3.9835	1.0967	3.4898	2.1790	4.4492	2.5578	2.4689	5.0018	4.2492	1.7593		3.8033	4.3315	2.5122	2.4953
H14	2.8506	3.3842	2.1673	2.8035	1.0989	2.1629	3.6253	4.1716	4.0816	2.4911	3.0678	2.6249	3.8033		1.7593	2.4839	3.0694
H15	3.4826	3.9835	2.1728	3.4898	1.0967	2.1790	4.4492	5.0018	4.2492	2.5578	2.4689	3.8033	4.3315	1.7593		2.5122	2.4953
H16	3.9615	3.4968	3.4968	2.1715	2.1715	1.0970	5.0784	4.3451	3.8254	4.3451	3.8254	2.4839	2.5122	2.4839	2.5122		1.7610
H17	3.3295	2.8224	2.8224	2.1662	2.1662	1.1001	4.5460	3.8421	2.6659	3.8421	2.6659	3.0694	2.4953	3.0694	2.4953	1.7610

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.876	C1	C2	H8	108.543
C1	C2	H9	107.558	C1	C3	C5	111.876
C1	C3	H10	108.543	C1	C3	H11	107.558
C2	C1	C3	115.138	C2	C1	O7	122.431
C2	C4	C6	111.614	C2	C4	H12	109.051
C2	C4	H13	109.609	C3	C1	O7	122.431
C3	C5	C6	111.614	C3	C5	H14	109.051
C3	C5	H15	109.609	C4	C2	H8	112.153
C4	C2	H9	108.890	C4	C6	C5	111.217
C4	C6	H16	110.036	C4	C6	H17	109.445
C5	C3	H10	112.153	C5	C3	H11	108.890
C5	C6	H16	110.036	C5	C6	H17	109.445
C6	C4	H12	109.254	C6	C4	H13	110.656
C6	C5	H14	109.254	C6	C5	H15	110.656
H8	C2	H9	107.632	H10	C3	H11	107.632
H12	C4	H13	106.511	H14	C5	H15	106.511
H16	C6	H17	106.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.452
2	C	-0.342
3	C	-0.342
4	C	-0.270
5	C	-0.270
6	C	-0.262
7	O	-0.446
8	H	0.163
9	H	0.153
10	H	0.163
11	H	0.153
12	H	0.145
13	H	0.143
14	H	0.145
15	H	0.143
16	H	0.141
17	H	0.133

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

	x	y	z	Total
	2.019	-2.317	0.000	3.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.912	4.685	0.000
y	4.685	-48.003	0.000
z	0.000	0.000	-41.322

Traceless
	x	y	z
x	-0.249	4.685	0.000
y	4.685	-4.886	0.000
z	0.000	0.000	5.135

Polar
3z²-r²	10.271
x²-y²	3.091
xy	4.685
xz	0.000
yz	0.000

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

	x	y	z
x	8.503	-1.090	0.000
y	-1.090	9.572	0.000
z	0.000	0.000	9.408

<r²> (average value of r²) Å²

<r²>	210.112
(<r²>)^1/2	14.495

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)