CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-309.719403
Energy at 298.15K	-309.731405
HF Energy	-309.719403
Nuclear repulsion energy	307.969067

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3016	18.86
2	A'	3034	2982	64.51
3	A'	3025	2973	54.71
4	A'	2981	2930	51.90
5	A'	2970	2919	14.53
6	A'	2967	2916	27.41
7	A'	1731	1701	230.96
8	A'	1479	1454	1.27
9	A'	1465	1440	9.75
10	A'	1445	1420	8.25
11	A'	1348	1325	7.28
12	A'	1313	1290	4.49
13	A'	1245	1224	0.03
14	A'	1220	1199	1.32
15	A'	1109	1090	0.54
16	A'	1005	988	3.70
17	A'	981	964	1.33
18	A'	858	843	4.22
19	A'	825	811	0.23
20	A'	735	722	5.13
21	A'	644	633	1.37
22	A'	471	463	0.20
23	A'	399	392	1.36
24	A'	299	294	0.17
25	A'	81	79	3.45
26	A"	3067	3014	28.50
27	A"	3028	2976	41.51
28	A"	2979	2928	30.94
29	A"	2964	2913	5.13
30	A"	1464	1439	4.45
31	A"	1435	1411	7.11
32	A"	1350	1327	0.67
33	A"	1335	1312	6.66
34	A"	1302	1280	11.51
35	A"	1263	1241	1.25
36	A"	1211	1190	25.36
37	A"	1106	1087	22.42
38	A"	1060	1042	0.33
39	A"	1038	1020	7.34
40	A"	899	884	2.90
41	A"	880	864	2.45
42	A"	745	732	6.07
43	A"	480	472	7.61
44	A"	407	400	2.04
45	A"	170	167	0.79

Unscaled Zero Point Vibrational Energy (zpe) 32440.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 31882.6 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 B97D3/6-31+G**

A	B	C
0.13887	0.08231	0.05778

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	1.082	0.000
C2	0.166	0.508	1.286
C3	0.166	0.508	-1.286
C4	0.166	-1.039	1.268
C5	0.166	-1.039	-1.268
C6	0.841	-1.586	0.000
O7	-1.304	1.932	0.000
H8	-0.391	0.912	2.141
H9	1.209	0.862	1.361
H10	-0.391	0.912	-2.141
H11	1.209	0.862	-1.361
H12	-0.876	-1.396	1.309
H13	0.666	-1.417	2.171
H14	-0.876	-1.396	-1.309
H15	0.666	-1.417	-2.171
H16	0.809	-2.686	0.000
H17	1.907	-1.299	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5253	1.5253	2.5391	2.5391	2.9512	1.2265	2.1478	2.1344	2.1478	2.1344	2.8390	3.4840	2.8390	3.4840	3.9632	3.3290
C2	1.5253		2.5724	1.5473	2.9859	2.5491	2.4170	1.0967	1.1041	3.4953	2.8673	2.1709	2.1776	3.3832	3.9887	3.5031	2.8198
C3	1.5253	2.5724		2.9859	1.5473	2.5491	2.4170	3.4953	2.8673	1.0967	1.1041	3.3832	3.9887	2.1709	2.1776	3.5031	2.8198
C4	2.5391	1.5473	2.9859		2.5350	1.5371	3.5486	2.2084	2.1703	3.9663	3.4074	1.1020	1.0997	2.8017	3.4950	2.1757	2.1690
C5	2.5391	2.9859	1.5473	2.5350		1.5371	3.5486	3.9663	3.4074	2.2084	2.1703	2.8017	3.4950	1.1020	1.0997	2.1757	2.1690
C6	2.9512	2.5491	2.5491	1.5371	1.5371		4.1207	3.5129	2.8251	3.5129	2.8251	2.1673	2.1843	2.1673	2.1843	1.1001	1.1033
O7	1.2265	2.4170	2.4170	3.5486	3.5486	4.1207		2.5414	3.0519	2.5414	3.0519	3.6016	4.4511	3.6016	4.4511	5.0785	4.5551
H8	2.1478	1.0967	3.4953	2.2084	3.9663	3.5129	2.5414		1.7805	4.2818	3.8503	2.5008	2.5579	4.1786	5.0132	4.3550	3.8403
H9	2.1344	1.1041	2.8673	2.1703	3.4074	2.8251	3.0519	1.7805		3.8503	2.7220	3.0738	2.4792	4.0710	4.2384	3.8208	2.6474
H10	2.1478	3.4953	1.0967	3.9663	2.2084	3.5129	2.5414	4.2818	3.8503		1.7805	4.1786	5.0132	2.5008	2.5579	4.3550	3.8403
H11	2.1344	2.8673	1.1041	3.4074	2.1703	2.8251	3.0519	3.8503	2.7220	1.7805		4.0710	4.2384	3.0738	2.4792	3.8208	2.6474
H12	2.8390	2.1709	3.3832	1.1020	2.8017	2.1673	3.6016	2.5008	3.0738	4.1786	4.0710		1.7666	2.6173	3.8058	2.4932	3.0763
H13	3.4840	2.1776	3.9887	1.0997	3.4950	2.1843	4.4511	2.5579	2.4792	5.0132	4.2384	1.7666		3.8058	4.3415	2.5182	2.5030
H14	2.8390	3.3832	2.1709	2.8017	1.1020	2.1673	3.6016	4.1786	4.0710	2.5008	3.0738	2.6173	3.8058		1.7666	2.4932	3.0763
H15	3.4840	3.9887	2.1776	3.4950	1.0997	2.1843	4.4511	5.0132	4.2384	2.5579	2.4792	3.8058	4.3415	1.7666		2.5182	2.5030
H16	3.9632	3.5031	3.5031	2.1757	2.1757	1.1001	5.0785	4.3550	3.8208	4.3550	3.8208	2.4932	2.5182	2.4932	2.5182		1.7682
H17	3.3290	2.8198	2.8198	2.1690	2.1690	1.1033	4.5551	3.8403	2.6474	3.8403	2.6474	3.0763	2.5030	3.0763	2.5030	1.7682

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.721	C1	C2	H8	108.685
C1	C2	H9	106.974	C1	C3	C5	112.721
C1	C3	H10	108.685	C1	C3	H11	106.974
C2	C1	C3	115.559	C2	C1	O7	122.220
C2	C4	C6	112.078	C2	C4	H12	108.881
C2	C4	H13	109.742	C3	C1	O7	122.220
C3	C5	C6	112.078	C3	C5	H14	108.881
C3	C5	H15	109.742	C4	C2	H8	111.975
C4	C2	H9	109.125	C4	C6	C5	111.151
C4	C6	H16	110.192	C4	C6	H17	109.320
C5	C3	H10	111.975	C5	C3	H11	109.125
C5	C6	H16	110.192	C5	C6	H17	109.320
C6	C4	H12	109.107	C6	C4	H13	110.536
C6	C5	H14	109.107	C6	C5	H15	110.536
H8	C2	H9	107.088	H10	C3	H11	107.088
H12	C4	H13	106.314	H14	C5	H15	106.314
H16	C6	H17	106.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.063
2	C	-0.244
3	C	-0.244
4	C	-0.213
5	C	-0.213
6	C	-0.334
7	O	-0.399
8	H	0.173
9	H	0.165
10	H	0.173
11	H	0.165
12	H	0.156
13	H	0.150
14	H	0.156
15	H	0.150
16	H	0.149
17	H	0.147

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

	x	y	z	Total
	2.317	-2.571	0.000	3.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.272	5.262	0.000
y	5.262	-49.229	0.000
z	0.000	0.000	-41.868

Traceless
	x	y	z
x	-0.723	5.262	0.000
y	5.262	-5.159	0.000
z	0.000	0.000	5.882

Polar
3z²-r²	11.764
x²-y²	2.957
xy	5.262
xz	0.000
yz	0.000

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

	x	y	z
x	9.885	-1.404	0.000
y	-1.404	11.298	0.000
z	0.000	0.000	11.055

<r²> (average value of r²) Å²

<r²>	210.960
(<r²>)^1/2	14.524

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)