CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-306.006934
Energy at 298.15K	-306.018844
Nuclear repulsion energy	305.236527

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3081	3.81
2	A'	3498	3075	0.49
3	A'	3492	3069	0.87
4	A'	3388	2978	2.96
5	A'	3387	2976	2.96
6	A'	3379	2970	1.57
7	A'	1898	1669	37.83
8	A'	1694	1489	0.08
9	A'	1679	1475	2.82
10	A'	1660	1459	4.19
11	A'	1533	1347	7.27
12	A'	1485	1305	0.33
13	A'	1389	1221	0.12
14	A'	1353	1189	0.38
15	A'	1218	1071	0.81
16	A'	1130	993	0.86
17	A'	1070	941	3.93
18	A'	948	833	3.71
19	A'	925	813	0.63
20	A'	792	696	1.60
21	A'	675	593	1.88
22	A'	493	433	0.75
23	A'	400	351	0.18
24	A'	300	264	0.14
25	A'	112	98	0.81
26	A"	3500	3077	0.04
27	A"	3494	3070	1.53
28	A"	3386	2976	3.63
29	A"	3377	2968	0.12
30	A"	1683	1479	1.14
31	A"	1655	1455	1.18
32	A"	1544	1357	0.12
33	A"	1504	1322	2.00
34	A"	1471	1293	6.09
35	A"	1403	1233	0.00
36	A"	1323	1163	26.89
37	A"	1257	1105	25.72
38	A"	1192	1047	0.53
39	A"	1172	1030	10.65
40	A"	1006	885	8.36
41	A"	1003	881	0.98
42	A"	846	743	2.51
43	A"	479	421	5.56
44	A"	438	385	1.08
45	A"	190	167	0.70

Unscaled Zero Point Vibrational Energy (zpe) 36661.8 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 32222.1 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 mPW1PW91/STO-3G

A	B	C
0.13550	0.08085	0.05691

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	-1.087	0.000
C2	-0.185	-0.515	1.300
C3	-0.185	-0.515	-1.300
C4	-0.185	1.036	1.278
C5	-0.185	1.036	-1.278
C6	-0.871	1.580	0.000
O7	1.392	-1.909	0.000
H8	0.364	-0.893	2.175
H9	-1.224	-0.878	1.365
H10	0.364	-0.893	-2.175
H11	-1.224	-0.878	-1.365
H12	0.852	1.401	1.319
H13	-0.704	1.416	2.172
H14	0.852	1.401	-1.319
H15	-0.704	1.416	-2.172
H16	-0.833	2.680	0.000
H17	-1.931	1.285	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5581	1.5581	2.5598	2.5598	2.9783	1.2465	2.1853	2.1735	2.1853	2.1735	2.8443	3.5108	2.8443	3.5108	3.9810	3.3644
C2	1.5581		2.6004	1.5516	3.0088	2.5590	2.4742	1.0998	1.1021	3.5383	2.8833	2.1790	2.1812	3.4070	4.0065	3.5094	2.8246
C3	1.5581	2.6004		3.0088	1.5516	2.5590	2.4742	3.5383	2.8833	1.0998	1.1021	3.4070	4.0065	2.1790	2.1812	3.5094	2.8246
C4	2.5598	1.5516	3.0088		2.5556	1.5484	3.5770	2.1973	2.1796	3.9929	3.4244	1.1008	1.1009	2.8201	3.5088	2.1800	2.1776
C5	2.5598	3.0088	1.5516	2.5556		1.5484	3.5770	3.9929	3.4244	2.1973	2.1796	2.8201	3.5088	1.1008	1.1009	2.1800	2.1776
C6	2.9783	2.5590	2.5590	1.5484	1.5484		4.1582	3.5169	2.8334	3.5169	2.8334	2.1773	2.1842	2.1773	2.1842	1.1005	1.1007
O7	1.2465	2.4742	2.4742	3.5770	3.5770	4.1582		2.6111	3.1257	2.6111	3.1257	3.6034	4.4905	3.6034	4.4905	5.0994	4.6091
H8	2.1853	1.0998	3.5383	2.1973	3.9929	3.5169	2.6111		1.7829	4.3494	3.8797	2.4963	2.5440	4.2077	5.0362	4.3503	3.8394
H9	2.1735	1.1021	2.8833	2.1796	3.4244	2.8334	3.1257	1.7829		3.8797	2.7299	3.0833	2.4868	4.0875	4.2475	3.8305	2.6535
H10	2.1853	3.5383	1.0998	3.9929	2.1973	3.5169	2.6111	4.3494	3.8797		1.7829	4.2077	5.0362	2.4963	2.5440	4.3503	3.8394
H11	2.1735	2.8833	1.1021	3.4244	2.1796	2.8334	3.1257	3.8797	2.7299	1.7829		4.0875	4.2475	3.0833	2.4868	3.8305	2.6535
H12	2.8443	2.1790	3.4070	1.1008	2.8201	2.1773	3.6034	2.4963	3.0833	4.2077	4.0875		1.7747	2.6378	3.8219	2.4929	3.0824
H13	3.5108	2.1812	4.0065	1.1009	3.5088	2.1842	4.4905	2.5440	2.4868	5.0362	4.2475	1.7747		3.8219	4.3434	2.5158	2.4979
H14	2.8443	3.4070	2.1790	2.8201	1.1008	2.1773	3.6034	4.2077	4.0875	2.4963	3.0833	2.6378	3.8219		1.7747	2.4929	3.0824
H15	3.5108	4.0065	2.1812	3.5088	1.1009	2.1842	4.4905	5.0362	4.2475	2.5440	2.4868	3.8219	4.3434	1.7747		2.5158	2.4979
H16	3.9810	3.5094	3.5094	2.1800	2.1800	1.1005	5.0994	4.3503	3.8305	4.3503	3.8305	2.4929	2.5158	2.4929	2.5158		1.7753
H17	3.3644	2.8246	2.8246	2.1776	2.1776	1.1007	4.6091	3.8394	2.6535	3.8394	2.6535	3.0824	2.4979	3.0824	2.4979	1.7753

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.812	C1	C2	H8	109.398
C1	C2	H9	108.365	C1	C3	C5	110.812
C1	C3	H10	109.398	C1	C3	H11	108.365
C2	C1	C3	113.128	C2	C1	O7	123.434
C2	C4	C6	111.280	C2	C4	H12	109.301
C2	C4	H13	109.464	C3	C1	O7	123.434
C3	C5	C6	111.280	C3	C5	H14	109.301
C3	C5	H15	109.464	C4	C2	H8	110.791
C4	C2	H9	109.268	C4	C6	C5	111.222
C4	C6	H16	109.608	C4	C6	H17	109.407
C5	C3	H10	110.791	C5	C3	H11	109.268
C5	C6	H16	109.608	C5	C6	H17	109.407
C6	C4	H12	109.378	C6	C4	H13	109.915
C6	C5	H14	109.378	C6	C5	H15	109.915
H8	C2	H9	108.132	H10	C3	H11	108.132
H12	C4	H13	107.419	H14	C5	H15	107.419
H16	C6	H17	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.154
2	C	-0.166
3	C	-0.166
4	C	-0.139
5	C	-0.139
6	C	-0.141
7	O	-0.187
8	H	0.085
9	H	0.081
10	H	0.085
11	H	0.081
12	H	0.075
13	H	0.077
14	H	0.075
15	H	0.077
16	H	0.076
17	H	0.072

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

	x	y	z	Total
	-1.377	1.360	0.000	1.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.428	3.243	0.000
y	3.243	-42.931	0.000
z	0.000	0.000	-39.157

Traceless
	x	y	z
x	-0.384	3.243	0.000
y	3.243	-2.638	0.000
z	0.000	0.000	3.022

Polar
3z²-r²	6.044
x²-y²	1.503
xy	3.243
xz	0.000
yz	0.000

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

	x	y	z
x	4.795	-0.858	0.000
y	-0.858	5.174	0.000
z	0.000	0.000	5.071

<r²> (average value of r²) Å²

<r²>	211.128
(<r²>)^1/2	14.530

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)