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	-309.658584
Energy at 298.15K	-309.670629
Nuclear repulsion energy	304.744169

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'	3040	3017	19.62
2	A'	3008	2985	68.02
3	A'	2997	2974	58.83
4	A'	2958	2935	36.86
5	A'	2943	2921	21.08
6	A'	2939	2917	16.46
7	A'	1641	1628	132.50
8	A'	1509	1497	2.59
9	A'	1500	1488	6.85
10	A'	1478	1467	7.88
11	A'	1367	1356	6.89
12	A'	1325	1315	5.25
13	A'	1252	1242	0.15
14	A'	1236	1227	1.67
15	A'	1125	1116	0.88
16	A'	1013	1005	3.40
17	A'	980	972	1.80
18	A'	872	865	4.14
19	A'	815	809	0.22
20	A'	727	722	3.62
21	A'	635	630	1.97
22	A'	474	470	0.11
23	A'	397	394	1.24
24	A'	298	296	0.12
25	A'	95	94	2.38
26	A"	3039	3016	29.36
27	A"	3001	2979	41.96
28	A"	2957	2934	26.73
29	A"	2933	2910	2.20
30	A"	1497	1486	3.30
31	A"	1470	1459	6.29
32	A"	1365	1354	4.50
33	A"	1354	1343	0.50
34	A"	1312	1302	3.78
35	A"	1277	1267	1.35
36	A"	1229	1219	33.57
37	A"	1108	1100	21.36
38	A"	1068	1059	6.20
39	A"	1048	1040	11.37
40	A"	919	912	1.90
41	A"	870	864	4.37
42	A"	761	755	5.65
43	A"	471	468	8.04
44	A"	413	410	2.63
45	A"	175	174	1.07

Unscaled Zero Point Vibrational Energy (zpe) 32443.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 32196.7 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
0.13687	0.08017	0.05625

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	-0.410	1.093	0.000
C2	0.160	0.506	1.298
C3	0.160	0.506	-1.298
C4	0.160	-1.057	1.281
C5	0.160	-1.057	-1.281
C6	0.838	-1.613	0.000
O7	-1.284	1.993	0.000
H8	-0.414	0.907	2.148
H9	1.207	0.861	1.402
H10	-0.414	0.907	-2.148
H11	1.207	0.861	-1.402
H12	-0.885	-1.418	1.329
H13	0.668	-1.435	2.186
H14	-0.885	-1.418	-1.329
H15	0.668	-1.435	-2.186
H16	0.796	-2.718	0.000
H17	1.911	-1.336	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5342	1.5342	2.5664	2.5664	2.9803	1.2550	2.1559	2.1522	2.1559	2.1522	2.8797	3.5114	2.8797	3.5114	3.9968	3.3602
C2	1.5342		2.5959	1.5631	3.0158	2.5765	2.4458	1.1014	1.1097	3.5163	2.9170	2.1897	2.1943	3.4195	4.0205	3.5333	2.8544
C3	1.5342	2.5959		3.0158	1.5631	2.5765	2.4458	3.5163	2.9170	1.1014	1.1097	3.4195	4.0205	2.1897	2.1943	3.5333	2.8544
C4	2.5664	1.5631	3.0158		2.5625	1.5529	3.6097	2.2223	2.1878	3.9933	3.4598	1.1068	1.1045	2.8344	3.5247	2.1920	2.1879
C5	2.5664	3.0158	1.5631	2.5625		1.5529	3.6097	3.9933	3.4598	2.2223	2.1878	2.8344	3.5247	1.1068	1.1045	2.1920	2.1879
C6	2.9803	2.5765	2.5765	1.5529	1.5529		4.1850	3.5408	2.8676	3.5408	2.8676	2.1848	2.1999	2.1848	2.1999	1.1051	1.1083
O7	1.2550	2.4458	2.4458	3.6097	3.6097	4.1850		2.5592	3.0742	2.5592	3.0742	3.6822	4.5103	3.6822	4.5103	5.1498	4.6151
H8	2.1559	1.1014	3.5163	2.2223	3.9933	3.5408	2.5592		1.7850	4.2958	3.9024	2.5096	2.5806	4.2087	5.0439	4.3840	3.8804
H9	2.1522	1.1097	2.9170	2.1878	3.4598	2.8676	3.0742	1.7850		3.9024	2.8034	3.0939	2.4850	4.1257	4.2932	3.8653	2.7000
H10	2.1559	3.5163	1.1014	3.9933	2.2223	3.5408	2.5592	4.2958	3.9024		1.7850	4.2087	5.0439	2.5096	2.5806	4.3840	3.8804
H11	2.1522	2.9170	1.1097	3.4598	2.1878	2.8676	3.0742	3.9024	2.8034	1.7850		4.1257	4.2932	3.0939	2.4850	3.8653	2.7000
H12	2.8797	2.1897	3.4195	1.1068	2.8344	2.1848	3.6822	2.5096	3.0939	4.2087	4.1257		1.7745	2.6572	3.8427	2.5062	3.0971
H13	3.5114	2.1943	4.0205	1.1045	3.5247	2.1999	4.5103	2.5806	2.4850	5.0439	4.2932	1.7745		3.8427	4.3721	2.5380	2.5166
H14	2.8797	3.4195	2.1897	2.8344	1.1068	2.1848	3.6822	4.2087	4.1257	2.5096	3.0939	2.6572	3.8427		1.7745	2.5062	3.0971
H15	3.5114	4.0205	2.1943	3.5247	1.1045	2.1999	4.5103	5.0439	4.2932	2.5806	2.4850	3.8427	4.3721	1.7745		2.5380	2.5166
H16	3.9968	3.5333	3.5333	2.1920	2.1920	1.1051	5.1498	4.3840	3.8653	4.3840	3.8653	2.5062	2.5380	2.5062	2.5380		1.7756
H17	3.3602	2.8544	2.8544	2.1879	2.1879	1.1083	4.6151	3.8804	2.7000	3.8804	2.7000	3.0971	2.5166	3.0971	2.5166	1.7756

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.909	C1	C2	H8	108.655
C1	C2	H9	107.905	C1	C3	C5	111.909
C1	C3	H10	108.655	C1	C3	H11	107.905
C2	C1	C3	115.565	C2	C1	O7	122.217
C2	C4	C6	111.555	C2	C4	H12	109.003
C2	C4	H13	109.484	C3	C1	O7	122.217
C3	C5	C6	111.555	C3	C5	H14	109.003
C3	C5	H15	109.484	C4	C2	H8	111.858
C4	C2	H9	108.691	C4	C6	C5	111.188
C4	C6	H16	109.968	C4	C6	H17	109.464
C5	C3	H10	111.858	C5	C3	H11	108.691
C5	C6	H16	109.968	C5	C6	H17	109.464
C6	C4	H12	109.314	C6	C4	H13	110.619
C6	C5	H14	109.314	C6	C5	H15	110.619
H8	C2	H9	107.658	H10	C3	H11	107.658
H12	C4	H13	106.732	H14	C5	H15	106.732
H16	C6	H17	106.681

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.326
2	C	-0.270
3	C	-0.270
4	C	-0.214
5	C	-0.214
6	C	-0.210
7	O	-0.383
8	H	0.136
9	H	0.132
10	H	0.136
11	H	0.132
12	H	0.121
13	H	0.116
14	H	0.121
15	H	0.116
16	H	0.114
17	H	0.109

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

	x	y	z	Total
	2.151	-2.485	0.000	3.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.648	5.061	0.000
y	5.061	-48.847	0.000
z	0.000	0.000	-41.576

Traceless
	x	y	z
x	-0.436	5.061	0.000
y	5.061	-5.235	0.000
z	0.000	0.000	5.671

Polar
3z²-r²	11.342
x²-y²	3.199
xy	5.061
xz	0.000
yz	0.000

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

	x	y	z
x	8.730	-1.259	0.000
y	-1.259	9.886	0.000
z	0.000	0.000	9.615

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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)