CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-309.499794
Energy at 298.15K	-309.511741
Nuclear repulsion energy	307.546485

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3016	14.69
2	A'	3028	2986	44.44
3	A'	3021	2979	37.10
4	A'	2975	2934	38.67
5	A'	2962	2921	18.41
6	A'	2959	2919	11.42
7	A'	1758	1734	169.58
8	A'	1464	1444	0.99
9	A'	1449	1429	9.21
10	A'	1426	1407	7.97
11	A'	1335	1317	6.91
12	A'	1301	1283	3.18
13	A'	1235	1218	0.03
14	A'	1210	1193	0.47
15	A'	1096	1081	0.33
16	A'	1004	991	3.06
17	A'	976	963	0.73
18	A'	848	836	4.82
19	A'	832	820	0.22
20	A'	734	724	3.83
21	A'	635	627	1.51
22	A'	459	453	0.23
23	A'	392	387	1.16
24	A'	297	293	0.14
25	A'	88	87	1.99
26	A"	3056	3015	18.58
27	A"	3023	2981	30.81
28	A"	2973	2932	22.11
29	A"	2954	2913	1.98
30	A"	1448	1429	4.84
31	A"	1417	1398	6.75
32	A"	1341	1322	0.90
33	A"	1322	1303	10.57
34	A"	1293	1275	15.56
35	A"	1251	1234	0.22
36	A"	1198	1182	27.78
37	A"	1104	1089	21.61
38	A"	1062	1047	2.51
39	A"	1029	1015	6.32
40	A"	898	885	6.79
41	A"	875	863	0.06
42	A"	733	723	5.16
43	A"	473	466	7.85
44	A"	400	394	2.55
45	A"	170	168	0.83

Unscaled Zero Point Vibrational Energy (zpe) 32279.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 31837.4 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 PBEPBE/6-31G**

A	B	C
0.13945	0.08178	0.05733

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.412	1.089	0.000
C2	0.155	0.497	1.288
C3	0.155	0.497	-1.288
C4	0.155	-1.048	1.267
C5	0.155	-1.048	-1.267
C6	0.831	-1.594	0.000
O7	-1.256	1.978	0.000
H8	-0.412	0.905	2.139
H9	1.201	0.852	1.382
H10	-0.412	0.905	-2.139
H11	1.201	0.852	-1.382
H12	-0.890	-1.409	1.307
H13	0.654	-1.433	2.173
H14	-0.890	-1.409	-1.307
H15	0.654	-1.433	-2.173
H16	0.802	-2.698	0.000
H17	1.900	-1.308	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5272	1.5272	2.5485	2.5485	2.9573	1.2264	2.1467	2.1374	2.1467	2.1374	2.8593	3.4958	2.8593	3.4958	3.9768	3.3309
C2	1.5272		2.5764	1.5450	2.9858	2.5472	2.4183	1.1010	1.1085	3.4976	2.8895	2.1731	2.1809	3.3850	3.9944	3.5047	2.8218
C3	1.5272	2.5764		2.9858	1.5450	2.5472	2.4183	3.4976	2.8895	1.1010	1.1085	3.3850	3.9944	2.1731	2.1809	3.5047	2.8218
C4	2.5485	1.5450	2.9858		2.5339	1.5361	3.5719	2.2129	2.1719	3.9668	3.4235	1.1061	1.1037	2.8014	3.4974	2.1782	2.1721
C5	2.5485	2.9858	1.5450	2.5339		1.5361	3.5719	3.9668	3.4235	2.2129	2.1719	2.8014	3.4974	1.1061	1.1037	2.1782	2.1721
C6	2.9573	2.5472	2.5472	1.5361	1.5361		4.1378	3.5166	2.8340	3.5166	2.8340	2.1685	2.1865	2.1685	2.1865	1.1039	1.1074
O7	1.2264	2.4183	2.4183	3.5719	3.5719	4.1378		2.5376	3.0363	2.5376	3.0363	3.6490	4.4733	3.6490	4.4733	5.1092	4.5572
H8	2.1467	1.1010	3.4976	2.2129	3.9668	3.5166	2.5376		1.7829	4.2776	3.8731	2.5045	2.5698	4.1780	5.0197	4.3622	3.8498
H9	2.1374	1.1085	2.8895	2.1719	3.4235	2.8340	3.0363	1.7829		3.8731	2.7638	3.0801	2.4795	4.0881	4.2616	3.8303	2.6580
H10	2.1467	3.4976	1.1010	3.9668	2.2129	3.5166	2.5376	4.2776	3.8731		1.7829	4.1780	5.0197	2.5045	2.5698	4.3622	3.8498
H11	2.1374	2.8895	1.1085	3.4235	2.1719	2.8340	3.0363	3.8731	2.7638	1.7829		4.0881	4.2616	3.0801	2.4795	3.8303	2.6580
H12	2.8593	2.1731	3.3850	1.1061	2.8014	2.1685	3.6490	2.5045	3.0801	4.1780	4.0881		1.7698	2.6143	3.8074	2.4962	3.0827
H13	3.4958	2.1809	3.9944	1.1037	3.4974	2.1865	4.4733	2.5698	2.4795	5.0197	4.2616	1.7698		3.8074	4.3467	2.5190	2.5087
H14	2.8593	3.3850	2.1731	2.8014	1.1061	2.1685	3.6490	4.1780	4.0881	2.5045	3.0801	2.6143	3.8074		1.7698	2.4962	3.0827
H15	3.4958	3.9944	2.1809	3.4974	1.1037	2.1865	4.4733	5.0197	4.2616	2.5698	2.4795	3.8074	4.3467	1.7698		2.5190	2.5087
H16	3.9768	3.5047	3.5047	2.1782	2.1782	1.1039	5.1092	4.3622	3.8303	4.3622	3.8303	2.4962	2.5190	2.4962	2.5190		1.7716
H17	3.3309	2.8218	2.8218	2.1721	2.1721	1.1074	4.5572	3.8498	2.6580	3.8498	2.6580	3.0827	2.5087	3.0827	2.5087	1.7716

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.104	C1	C2	H8	108.440
C1	C2	H9	107.306	C1	C3	C5	112.104
C1	C3	H10	108.440	C1	C3	H11	107.306
C2	C1	C3	115.026	C2	C1	O7	122.487
C2	C4	C6	111.528	C2	C4	H12	108.988
C2	C4	H13	109.726	C3	C1	O7	122.487
C3	C5	C6	111.528	C3	C5	H14	108.988
C3	C5	H15	109.726	C4	C2	H8	112.422
C4	C2	H9	108.757	C4	C6	C5	111.133
C4	C6	H16	110.118	C4	C6	H17	109.437
C5	C3	H10	112.422	C5	C3	H11	108.757
C5	C6	H16	110.118	C5	C6	H17	109.437
C6	C4	H12	109.232	C6	C4	H13	110.785
C6	C5	H14	109.232	C6	C5	H15	110.785
H8	C2	H9	107.589	H10	C3	H11	107.589
H12	C4	H13	106.434	H14	C5	H15	106.434
H16	C6	H17	106.482

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.402
2	C	-0.282
3	C	-0.282
4	C	-0.226
5	C	-0.226
6	C	-0.218
7	O	-0.416
8	H	0.136
9	H	0.132
10	H	0.136
11	H	0.132
12	H	0.124
13	H	0.118
14	H	0.124
15	H	0.118
16	H	0.117
17	H	0.112

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

	x	y	z	Total
	1.933	-2.268	0.000	2.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.625	4.421	0.000
y	4.421	-47.682	0.000
z	0.000	0.000	-41.157

Traceless
	x	y	z
x	-0.205	4.421	0.000
y	4.421	-4.792	0.000
z	0.000	0.000	4.996

Polar
3z²-r²	9.993
x²-y²	3.058
xy	4.421
xz	0.000
yz	0.000

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

	x	y	z
x	8.779	-1.163	0.000
y	-1.163	10.034	0.000
z	0.000	0.000	9.896

<r²> (average value of r²) Å²

<r²>	211.061
(<r²>)^1/2	14.528

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)