CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-309.801866
Energy at 298.15K	-309.814012
Nuclear repulsion energy	309.272214

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3005	12.96
2	A'	3098	2975	47.24
3	A'	3090	2967	43.07
4	A'	3045	2923	44.33
5	A'	3033	2912	10.44
6	A'	3031	2910	22.95
7	A'	1806	1734	239.09
8	A'	1504	1444	1.80
9	A'	1489	1429	11.55
10	A'	1467	1408	10.56
11	A'	1377	1322	4.09
12	A'	1344	1291	3.60
13	A'	1275	1224	0.28
14	A'	1245	1195	0.81
15	A'	1133	1088	0.24
16	A'	1034	992	3.10
17	A'	1002	962	1.25
18	A'	872	838	5.09
19	A'	853	818	0.35
20	A'	758	728	3.84
21	A'	656	630	1.93
22	A'	474	455	0.33
23	A'	403	387	1.47
24	A'	304	292	0.21
25	A'	89	85	3.87
26	A"	3129	3004	19.05
27	A"	3094	2970	33.25
28	A"	3043	2922	23.79
29	A"	3028	2907	2.71
30	A"	1488	1429	7.18
31	A"	1458	1400	9.81
32	A"	1382	1327	2.47
33	A"	1363	1308	7.87
34	A"	1340	1286	15.11
35	A"	1287	1236	1.44
36	A"	1241	1192	23.95
37	A"	1146	1100	18.20
38	A"	1090	1047	1.60
39	A"	1061	1018	4.69
40	A"	921	885	7.36
41	A"	902	866	0.14
42	A"	758	728	4.25
43	A"	490	471	8.92
44	A"	413	397	2.60
45	A"	177	170	0.86

Unscaled Zero Point Vibrational Energy (zpe) 33162.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 31838.8 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 B3PW91/6-31+G**

A	B	C
0.14081	0.08280	0.05794

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.406	1.082	0.000
C2	0.152	0.495	1.283
C3	0.152	0.495	-1.283
C4	0.152	-1.043	1.262
C5	0.152	-1.043	-1.262
C6	0.822	-1.589	0.000
O7	-1.239	1.970	0.000
H8	-0.416	0.898	2.126
H9	1.189	0.852	1.379
H10	-0.416	0.898	-2.126
H11	1.189	0.852	-1.379
H12	-0.885	-1.402	1.308
H13	0.652	-1.421	2.161
H14	-0.885	-1.402	-1.308
H15	0.652	-1.421	-2.161
H16	0.786	-2.685	0.000
H17	1.887	-1.312	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5171	1.5171	2.5331	2.5331	2.9398	1.2178	2.1341	2.1211	2.1341	2.1211	2.8477	3.4719	2.8477	3.4719	3.9510	3.3141
C2	1.5171		2.5660	1.5379	2.9735	2.5377	2.3993	1.0935	1.1007	3.4795	2.8792	2.1623	2.1665	3.3746	3.9729	3.4875	2.8140
C3	1.5171	2.5660		2.9735	1.5379	2.5377	2.3993	3.4795	2.8792	1.0935	1.1007	3.3746	3.9729	2.1623	2.1665	3.4875	2.8140
C4	2.5331	1.5379	2.9735		2.5240	1.5298	3.5502	2.1989	2.1627	3.9456	3.4117	1.0985	1.0961	2.7944	3.4800	2.1662	2.1616
C5	2.5331	2.9735	1.5379	2.5240		1.5298	3.5502	3.9456	3.4117	2.1989	2.1627	2.7944	3.4800	1.0985	1.0961	2.1662	2.1616
C6	2.9398	2.5377	2.5377	1.5298	1.5298		4.1131	3.4985	2.8277	3.4985	2.8277	2.1586	2.1742	2.1586	2.1742	1.0965	1.0998
O7	1.2178	2.3993	2.3993	3.5502	3.5502	4.1131		2.5194	3.0079	2.5194	3.0079	3.6343	4.4437	3.6343	4.4437	5.0766	4.5319
H8	2.1341	1.0935	3.4795	2.1989	3.9456	3.4985	2.5194		1.7706	4.2523	3.8555	2.4860	2.5535	4.1597	4.9899	4.3364	3.8345
H9	2.1211	1.1007	2.8792	2.1627	3.4117	2.8277	3.0079	1.7706		3.8555	2.7585	3.0636	2.4630	4.0745	4.2413	3.8177	2.6589
H10	2.1341	3.4795	1.0935	3.9456	2.1989	3.4985	2.5194	4.2523	3.8555		1.7706	4.1597	4.9899	2.4860	2.5535	4.3364	3.8345
H11	2.1211	2.8792	1.1007	3.4117	2.1627	2.8277	3.0079	3.8555	2.7585	1.7706		4.0745	4.2413	3.0636	2.4630	3.8177	2.6589
H12	2.8477	2.1623	3.3746	1.0985	2.7944	2.1586	3.6343	2.4860	3.0636	4.1597	4.0745		1.7578	2.6158	3.7941	2.4796	3.0656
H13	3.4719	2.1665	3.9729	1.0961	3.4800	2.1742	4.4437	2.5535	2.4630	4.9899	4.2413	1.7578		3.7941	4.3221	2.5071	2.4911
H14	2.8477	3.3746	2.1623	2.7944	1.0985	2.1586	3.6343	4.1597	4.0745	2.4860	3.0636	2.6158	3.7941		1.7578	2.4796	3.0656
H15	3.4719	3.9729	2.1665	3.4800	1.0961	2.1742	4.4437	4.9899	4.2413	2.5535	2.4630	3.7941	4.3221	1.7578		2.5071	2.4911
H16	3.9510	3.4875	3.4875	2.1662	2.1662	1.0965	5.0766	4.3364	3.8177	4.3364	3.8177	2.4796	2.5071	2.4796	2.5071		1.7599
H17	3.3141	2.8140	2.8140	2.1616	2.1616	1.0998	4.5319	3.8345	2.6589	3.8345	2.6589	3.0656	2.4911	3.0656	2.4911	1.7599

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.027	C1	C2	H8	108.580
C1	C2	H9	107.171	C1	C3	C5	112.027
C1	C3	H10	108.580	C1	C3	H11	107.171
C2	C1	C3	115.494	C2	C1	O7	122.252
C2	C4	C6	111.629	C2	C4	H12	109.067
C2	C4	H13	109.526	C3	C1	O7	122.252
C3	C5	C6	111.629	C3	C5	H14	109.067
C3	C5	H15	109.526	C4	C2	H8	112.267
C4	C2	H9	108.972	C4	C6	C5	111.158
C4	C6	H16	110.040	C4	C6	H17	109.489
C5	C3	H10	112.267	C5	C3	H11	108.972
C5	C6	H16	110.040	C5	C6	H17	109.489
C6	C4	H12	109.327	C6	C4	H13	110.697
C6	C5	H14	109.327	C6	C5	H15	110.697
H8	C2	H9	107.604	H10	C3	H11	107.604
H12	C4	H13	106.446	H14	C5	H15	106.446
H16	C6	H17	106.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	-0.273
3	C	-0.273
4	C	-0.233
5	C	-0.233
6	C	-0.355
7	O	-0.421
8	H	0.185
9	H	0.180
10	H	0.185
11	H	0.180
12	H	0.167
13	H	0.161
14	H	0.167
15	H	0.161
16	H	0.160
17	H	0.158

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

	x	y	z	Total
	2.253	-2.675	0.000	3.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.569	5.227	0.000
y	5.227	-49.316	0.000
z	0.000	0.000	-41.369

Traceless
	x	y	z
x	-0.226	5.227	0.000
y	5.227	-5.847	0.000
z	0.000	0.000	6.073

Polar
3z²-r²	12.146
x²-y²	3.747
xy	5.227
xz	0.000
yz	0.000

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

	x	y	z
x	9.436	-1.290	0.000
y	-1.290	10.864	0.000
z	0.000	0.000	10.499

<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: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)