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	-309.748855
Energy at 298.15K	-309.760801
Nuclear repulsion energy	306.023650

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'	3034	3011	19.57
2	A'	3002	2979	60.55
3	A'	2994	2971	49.58
4	A'	2957	2934	40.14
5	A'	2943	2920	18.33
6	A'	2940	2917	15.18
7	A'	1730	1717	163.93
8	A'	1480	1468	0.43
9	A'	1465	1454	5.77
10	A'	1444	1433	5.13
11	A'	1345	1335	10.69
12	A'	1308	1298	2.22
13	A'	1236	1226	0.04
14	A'	1216	1207	0.48
15	A'	1103	1095	0.33
16	A'	993	986	2.84
17	A'	970	962	0.95
18	A'	853	846	3.45
19	A'	812	805	0.22
20	A'	719	713	4.28
21	A'	629	625	1.09
22	A'	464	461	0.19
23	A'	393	390	1.19
24	A'	297	295	0.14
25	A'	91	91	2.13
26	A"	3033	3009	25.12
27	A"	2997	2974	38.48
28	A"	2955	2932	24.06
29	A"	2934	2911	2.45
30	A"	1465	1453	2.19
31	A"	1436	1424	4.16
32	A"	1344	1334	0.00
33	A"	1332	1322	8.77
34	A"	1294	1284	8.15
35	A"	1256	1246	0.07
36	A"	1198	1189	30.72
37	A"	1092	1084	24.56
38	A"	1044	1036	0.78
39	A"	1031	1023	10.94
40	A"	894	887	1.97
41	A"	866	860	2.83
42	A"	736	730	6.00
43	A"	471	467	7.88
44	A"	404	400	2.40
45	A"	173	172	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32184.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 31936.6 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 BLYP/6-31G**

A	B	C
0.13768	0.08097	0.05669

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	-0.414	1.097	0.000
C2	0.158	0.503	1.297
C3	0.158	0.503	-1.297
C4	0.158	-1.053	1.277
C5	0.158	-1.053	-1.277
C6	0.832	-1.607	0.000
O7	-1.265	1.984	0.000
H8	-0.410	0.907	2.148
H9	1.203	0.858	1.392
H10	-0.410	0.907	-2.148
H11	1.203	0.858	-1.392
H12	-0.886	-1.413	1.323
H13	0.662	-1.435	2.180
H14	-0.886	-1.413	-1.323
H15	0.662	-1.435	-2.180
H16	0.792	-2.710	0.000
H17	1.903	-1.331	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5374	1.5374	2.5653	2.5653	2.9776	1.2288	2.1562	2.1470	2.1562	2.1470	2.8768	3.5108	2.8768	3.5108	3.9936	3.3572
C2	1.5374		2.5940	1.5556	3.0071	2.5664	2.4293	1.1003	1.1077	3.5148	2.9068	2.1817	2.1884	3.4097	4.0125	3.5217	2.8447
C3	1.5374	2.5940		3.0071	1.5556	2.5664	2.4293	3.5148	2.9068	1.1003	1.1077	3.4097	4.0125	2.1817	2.1884	3.5217	2.8447
C4	2.5653	1.5556	3.0071		2.5531	1.5462	3.5883	2.2193	2.1812	3.9865	3.4447	1.1052	1.1031	2.8248	3.5142	2.1855	2.1805
C5	2.5653	3.0071	1.5556	2.5531		1.5462	3.5883	3.9865	3.4447	2.2193	2.1812	2.8248	3.5142	1.1052	1.1031	2.1855	2.1805
C6	2.9776	2.5664	2.5664	1.5462	1.5462		4.1582	3.5325	2.8553	3.5325	2.8553	2.1772	2.1936	2.1772	2.1936	1.1034	1.1065
O7	1.2288	2.4293	2.4293	3.5883	3.5883	4.1582		2.5500	3.0489	2.5500	3.0489	3.6651	4.4896	3.6651	4.4896	5.1245	4.5860
H8	2.1562	1.1003	3.5148	2.2193	3.9865	3.5325	2.5500		1.7818	4.2956	3.8904	2.5081	2.5767	4.2025	5.0369	4.3752	3.8703
H9	2.1470	1.1077	2.9068	2.1812	3.4447	2.8553	3.0489	1.7818		3.8904	2.7843	3.0864	2.4848	4.1104	4.2796	3.8518	2.6877
H10	2.1562	3.5148	1.1003	3.9865	2.2193	3.5325	2.5500	4.2956	3.8904		1.7818	4.2025	5.0369	2.5081	2.5767	4.3752	3.8703
H11	2.1470	2.9068	1.1077	3.4447	2.1812	2.8553	3.0489	3.8904	2.7843	1.7818		4.1104	4.2796	3.0864	2.4848	3.8518	2.6877
H12	2.8768	2.1817	3.4097	1.1052	2.8248	2.1772	3.6651	2.5081	3.0864	4.2025	4.1104		1.7692	2.6469	3.8304	2.4998	3.0886
H13	3.5108	2.1884	4.0125	1.1031	3.5142	2.1936	4.4896	2.5767	2.4848	5.0369	4.2796	1.7692		3.8304	4.3605	2.5287	2.5112
H14	2.8768	3.4097	2.1817	2.8248	1.1052	2.1772	3.6651	4.2025	4.1104	2.5081	3.0864	2.6469	3.8304		1.7692	2.4998	3.0886
H15	3.5108	4.0125	2.1884	3.5142	1.1031	2.1936	4.4896	5.0369	4.2796	2.5767	2.4848	3.8304	4.3605	1.7692		2.5287	2.5112
H16	3.9936	3.5217	3.5217	2.1855	2.1855	1.1034	5.1245	4.3752	3.8518	4.3752	3.8518	2.4998	2.5287	2.4998	2.5287		1.7705
H17	3.3572	2.8447	2.8447	2.1805	2.1805	1.1065	4.5860	3.8703	2.6877	3.8703	2.6877	3.0886	2.5112	3.0886	2.5112	1.7705

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.073	C1	C2	H8	108.528
C1	C2	H9	107.412	C1	C3	C5	112.073
C1	C3	H10	108.528	C1	C3	H11	107.412
C2	C1	C3	115.058	C2	C1	O7	122.471
C2	C4	C6	111.660	C2	C4	H12	108.980
C2	C4	H13	109.624	C3	C1	O7	122.471
C3	C5	C6	111.660	C3	C5	H14	108.980
C3	C5	H15	109.624	C4	C2	H8	112.221
C4	C2	H9	108.798	C4	C6	C5	111.297
C4	C6	H16	110.020	C4	C6	H17	109.447
C5	C3	H10	112.221	C5	C3	H11	108.798
C5	C6	H16	110.020	C5	C6	H17	109.447
C6	C4	H12	109.270	C6	C4	H13	110.672
C6	C5	H14	109.270	C6	C5	H15	110.672
H8	C2	H9	107.601	H10	C3	H11	107.601
H12	C4	H13	106.484	H14	C5	H15	106.484
H16	C6	H17	106.489

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.399
2	C	-0.210
3	C	-0.210
4	C	-0.156
5	C	-0.156
6	C	-0.149
7	O	-0.422
8	H	0.100
9	H	0.099
10	H	0.100
11	H	0.099
12	H	0.090
13	H	0.083
14	H	0.090
15	H	0.083
16	H	0.081
17	H	0.079

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

	x	y	z	Total
	1.928	-2.252	0.000	2.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.977	4.489	0.000
y	4.489	-48.003	0.000
z	0.000	0.000	-41.534

Traceless
	x	y	z
x	-0.209	4.489	0.000
y	4.489	-4.747	0.000
z	0.000	0.000	4.957

Polar
3z²-r²	9.913
x²-y²	3.025
xy	4.489
xz	0.000
yz	0.000

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

	x	y	z
x	8.782	-1.172	0.000
y	-1.172	10.038	0.000
z	0.000	0.000	9.922

<r²> (average value of r²) Å²

<r²>	213.257
(<r²>)^1/2	14.603

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)