CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-309.734846
Energy at 298.15K	-309.746790
HF Energy	-309.734846
Nuclear repulsion energy	305.974844

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3008	20.16
2	A'	2999	2975	64.45
3	A'	2992	2967	54.83
4	A'	2956	2932	41.38
5	A'	2941	2917	17.61
6	A'	2938	2914	15.34
7	A'	1730	1716	163.72
8	A'	1495	1482	0.50
9	A'	1481	1469	6.12
10	A'	1460	1448	5.25
11	A'	1355	1344	11.10
12	A'	1317	1307	2.49
13	A'	1243	1233	0.02
14	A'	1225	1215	0.58
15	A'	1112	1103	0.50
16	A'	998	989	2.78
17	A'	972	964	1.09
18	A'	857	850	3.32
19	A'	814	807	0.24
20	A'	721	715	4.22
21	A'	632	627	1.09
22	A'	466	462	0.19
23	A'	393	390	1.14
24	A'	297	295	0.13
25	A'	92	91	2.08
26	A"	3031	3007	27.52
27	A"	2994	2969	41.52
28	A"	2954	2930	23.42
29	A"	2932	2908	2.37
30	A"	1480	1468	2.25
31	A"	1451	1440	4.20
32	A"	1354	1343	0.02
33	A"	1342	1331	8.43
34	A"	1303	1292	7.10
35	A"	1264	1254	0.09
36	A"	1206	1196	30.81
37	A"	1097	1088	23.69
38	A"	1048	1040	1.16
39	A"	1036	1028	11.74
40	A"	900	892	1.52
41	A"	869	862	3.16
42	A"	741	735	6.09
43	A"	473	469	8.06
44	A"	404	401	2.24
45	A"	173	172	0.79

Unscaled Zero Point Vibrational Energy (zpe) 32283.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 32021.8 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 BLYP/6-31G*

A	B	C
0.13730	0.08109	0.05680

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.395	1.106	0.000
C2	0.149	0.494	1.295
C3	0.149	0.494	-1.295
C4	0.149	-1.058	1.275
C5	0.149	-1.058	-1.275
C6	0.812	-1.624	0.000
O7	-1.219	2.025	0.000
H8	-0.430	0.896	2.144
H9	1.192	0.855	1.417
H10	-0.430	0.896	-2.144
H11	1.192	0.855	-1.417
H12	-0.898	-1.418	1.328
H13	0.653	-1.446	2.180
H14	-0.898	-1.418	-1.328
H15	0.653	-1.446	-2.180
H16	0.760	-2.730	0.000
H17	1.890	-1.363	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5317	1.5317	2.5699	2.5699	2.9849	1.2336	2.1544	2.1428	2.1544	2.1428	2.8956	3.5166	2.8956	3.5166	4.0057	3.3638
C2	1.5317		2.5896	1.5528	3.0023	2.5699	2.4263	1.1034	1.1110	3.5102	2.9282	2.1801	2.1921	3.4105	4.0122	3.5277	2.8561
C3	1.5317	2.5896		3.0023	1.5528	2.5699	2.4263	3.5102	2.9282	1.1034	1.1110	3.4105	4.0122	2.1801	2.1921	3.5277	2.8561
C4	2.5699	1.5528	3.0023		2.5498	1.5445	3.6053	2.2160	2.1842	3.9805	3.4638	1.1081	1.1068	2.8285	3.5134	2.1893	2.1796
C5	2.5699	3.0023	1.5528	2.5498		1.5445	3.6053	3.9805	3.4638	2.2160	2.1842	2.8285	3.5134	1.1081	1.1068	2.1893	2.1796
C6	2.9849	2.5699	2.5699	1.5445	1.5445		4.1756	3.5344	2.8810	3.5344	2.8810	2.1752	2.1934	2.1752	2.1934	1.1067	1.1094
O7	1.2336	2.4263	2.4263	3.6053	3.6053	4.1756		2.5478	3.0311	2.5478	3.0311	3.7035	4.5060	3.7035	4.5060	5.1496	4.5973
H8	2.1544	1.1034	3.5102	2.2160	3.9805	3.5344	2.5478		1.7781	4.2879	3.9135	2.4980	2.5813	4.1987	5.0360	4.3774	3.8835
H9	2.1428	1.1110	2.9282	2.1842	3.4638	2.8810	3.0311	1.7781		3.9135	2.8345	3.0893	2.4840	4.1319	4.3047	3.8789	2.7228
H10	2.1544	3.5102	1.1034	3.9805	2.2160	3.5344	2.5478	4.2879	3.9135		1.7781	4.1987	5.0360	2.4980	2.5813	4.3774	3.8835
H11	2.1428	2.9282	1.1110	3.4638	2.1842	2.8810	3.0311	3.9135	2.8345	1.7781		4.1319	4.3047	3.0893	2.4840	3.8789	2.7228
H12	2.8956	2.1801	3.4105	1.1081	2.8285	2.1752	3.7035	2.4980	3.0893	4.1987	4.1319		1.7702	2.6562	3.8362	2.4971	3.0890
H13	3.5166	2.1921	4.0122	1.1068	3.5134	2.1934	4.5060	2.5813	2.4840	5.0360	4.3047	1.7702		3.8362	4.3607	2.5322	2.5083
H14	2.8956	3.4105	2.1801	2.8285	1.1081	2.1752	3.7035	4.1987	4.1319	2.4980	3.0893	2.6562	3.8362		1.7702	2.4971	3.0890
H15	3.5166	4.0122	2.1921	3.5134	1.1068	2.1934	4.5060	5.0360	4.3047	2.5813	2.4840	3.8362	4.3607	1.7702		2.5322	2.5083
H16	4.0057	3.5277	3.5277	2.1893	2.1893	1.1067	5.1496	4.3774	3.8789	4.3774	3.8789	2.4971	2.5322	2.4971	2.5322		1.7736
H17	3.3638	2.8561	2.8561	2.1796	2.1796	1.1094	4.5973	3.8835	2.7228	3.8835	2.7228	3.0890	2.5083	3.0890	2.5083	1.7736

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.849	C1	C2	H8	108.596
C1	C2	H9	107.284	C1	C3	C5	112.849
C1	C3	H10	108.596	C1	C3	H11	107.284
C2	C1	C3	115.412	C2	C1	O7	122.294
C2	C4	C6	112.140	C2	C4	H12	108.887
C2	C4	H13	109.888	C3	C1	O7	122.294
C3	C5	C6	112.140	C3	C5	H14	108.887
C3	C5	H15	109.888	C4	C2	H8	111.975
C4	C2	H9	109.035	C4	C6	C5	111.262
C4	C6	H16	110.234	C4	C6	H17	109.329
C5	C3	H10	111.975	C5	C3	H11	109.035
C5	C6	H16	110.234	C5	C6	H17	109.329
C6	C4	H12	109.061	C6	C4	H13	110.553
C6	C5	H14	109.061	C6	C5	H15	110.553
H8	C2	H9	106.824	H10	C3	H11	106.824
H12	C4	H13	106.112	H14	C5	H15	106.112
H16	C6	H17	106.321

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.427
2	C	-0.303
3	C	-0.303
4	C	-0.232
5	C	-0.232
6	C	-0.225
7	O	-0.421
8	H	0.141
9	H	0.135
10	H	0.141
11	H	0.135
12	H	0.128
13	H	0.123
14	H	0.128
15	H	0.123
16	H	0.121
17	H	0.116

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

	x	y	z	Total
	1.955	-2.231	0.000	2.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.032	4.527	0.000
y	4.527	-47.912	0.000
z	0.000	0.000	-41.573

Traceless
	x	y	z
x	-0.289	4.527	0.000
y	4.527	-4.609	0.000
z	0.000	0.000	4.898

Polar
3z²-r²	9.797
x²-y²	2.880
xy	4.527
xz	0.000
yz	0.000

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

	x	y	z
x	8.734	-1.172	0.000
y	-1.172	9.914	0.000
z	0.000	0.000	9.812

<r²> (average value of r²) Å²

<r²>	213.141
(<r²>)^1/2	14.599

All results from a given calculation for C₆H₁₀O (cyclohexanone)

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

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)