CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-309.530960
Energy at 298.15K
HF Energy	-309.216064
Nuclear repulsion energy	309.169152

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2992	16.98
2	A'	3123	2964	48.64
3	A'	3114	2956	43.56
4	A'	3072	2916	39.61
5	A'	3061	2906	11.00
6	A'	3059	2904	17.70
7	A'	1799	1708	156.53
8	A'	1554	1475	0.82
9	A'	1539	1461	8.63
10	A'	1519	1441	7.26
11	A'	1412	1340	6.41
12	A'	1378	1308	2.13
13	A'	1299	1233	0.14
14	A'	1274	1209	0.62
15	A'	1160	1101	0.65
16	A'	1047	994	2.38
17	A'	1020	968	0.82
18	A'	891	846	3.22
19	A'	859	815	0.13
20	A'	764	726	2.76
21	A'	664	630	1.44
22	A'	484	460	0.31
23	A'	407	387	1.08
24	A'	309	294	0.20
25	A'	94	89	2.65
26	A"	3151	2991	18.53
27	A"	3118	2960	34.94
28	A"	3071	2915	19.10
29	A"	3055	2900	2.86
30	A"	1539	1460	4.25
31	A"	1511	1434	6.08
32	A"	1416	1344	0.62
33	A"	1398	1327	8.78
34	A"	1372	1303	12.18
35	A"	1316	1249	0.07
36	A"	1264	1200	28.20
37	A"	1162	1103	19.38
38	A"	1103	1047	0.78
39	A"	1084	1029	6.35
40	A"	938	890	3.63
41	A"	918	871	2.85
42	A"	780	741	4.00
43	A"	493	468	10.34
44	A"	417	396	2.31
45	A"	184	175	0.84

Unscaled Zero Point Vibrational Energy (zpe) 33672.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 31961.6 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 B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.418	-1.077	0.000
C2	-0.165	-0.506	1.283
C3	-0.165	-0.506	-1.283
C4	-0.165	1.034	1.264
C5	-0.165	1.034	-1.264
C6	-0.838	1.579	0.000
O7	1.296	-1.926	0.000
H8	0.398	-0.907	2.128
H9	-1.201	-0.861	1.368
H10	0.398	-0.907	-2.128
H11	-1.201	-0.861	-1.368
H12	0.871	1.393	1.304
H13	-0.663	1.414	2.162
H14	0.871	1.393	-1.304
H15	-0.663	1.414	-2.162
H16	-0.807	2.674	0.000
H17	-1.899	1.295	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5203	1.5203	2.5284	2.5284	2.9381	1.2210	2.1350	2.1308	2.1350	2.1308	2.8294	3.4702	2.8294	3.4702	3.9455	3.3159
C2	1.5203		2.5654	1.5400	2.9756	2.5387	2.4073	1.0924	1.0989	3.4803	2.8684	2.1629	2.1688	3.3720	3.9742	3.4880	2.8099
C3	1.5203	2.5654		2.9756	1.5400	2.5387	2.4073	3.4803	2.8684	1.0924	1.0989	3.3720	3.9742	2.1629	2.1688	3.4880	2.8099
C4	2.5284	1.5400	2.9756		2.5271	1.5321	3.5343	2.1987	2.1629	3.9485	3.4049	1.0970	1.0948	2.7921	3.4819	2.1672	2.1617
C5	2.5284	2.9756	1.5400	2.5271		1.5321	3.5343	3.9485	3.4049	2.1987	2.1629	2.7921	3.4819	1.0970	1.0948	2.1672	2.1617
C6	2.9381	2.5387	2.5387	1.5321	1.5321		4.1035	3.4987	2.8213	3.4987	2.8213	2.1585	2.1750	2.1585	2.1750	1.0952	1.0981
O7	1.2210	2.4073	2.4073	3.5343	3.5343	4.1035		2.5243	3.0394	2.5243	3.0394	3.5910	4.4340	3.5910	4.4340	5.0574	4.5365
H8	2.1350	1.0924	3.4803	2.1987	3.9485	3.4987	2.5243		1.7713	4.2564	3.8451	2.4885	2.5521	4.1589	4.9914	4.3365	3.8285
H9	2.1308	1.0989	2.8684	2.1629	3.4049	2.8213	3.0394	1.7713		3.8451	2.7365	3.0626	2.4685	4.0643	4.2337	3.8112	2.6475
H10	2.1350	3.4803	1.0924	3.9485	2.1987	3.4987	2.5243	4.2564	3.8451		1.7713	4.1589	4.9914	2.4885	2.5521	4.3365	3.8285
H11	2.1308	2.8684	1.0989	3.4049	2.1629	2.8213	3.0394	3.8451	2.7365	1.7713		4.0643	4.2337	3.0626	2.4685	3.8112	2.6475
H12	2.8294	2.1629	3.3720	1.0970	2.7921	2.1585	3.5910	2.4885	3.0626	4.1589	4.0643		1.7577	2.6087	3.7904	2.4815	3.0637
H13	3.4702	2.1688	3.9742	1.0948	3.4819	2.1750	4.4340	2.5521	2.4685	4.9914	4.2337	1.7577		3.7904	4.3232	2.5063	2.4929
H14	2.8294	3.3720	2.1629	2.7921	1.0970	2.1585	3.5910	4.1589	4.0643	2.4885	3.0626	2.6087	3.7904		1.7577	2.4815	3.0637
H15	3.4702	3.9742	2.1688	3.4819	1.0948	2.1750	4.4340	4.9914	4.2337	2.5521	2.4685	3.7904	4.3232	1.7577		2.5063	2.4929
H16	3.9455	3.4880	3.4880	2.1672	2.1672	1.0952	5.0574	4.3365	3.8112	4.3365	3.8112	2.4815	2.5063	2.4815	2.5063		1.7593
H17	3.3159	2.8099	2.8099	2.1617	2.1617	1.0981	4.5365	3.8285	2.6475	3.8285	2.6475	3.0637	2.4929	3.0637	2.4929	1.7593

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.414	C1	C2	H8	108.497
C1	C2	H9	107.800	C1	C3	C5	111.414
C1	C3	H10	108.497	C1	C3	H11	107.800
C2	C1	C3	115.065	C2	C1	O7	122.467
C2	C4	C6	111.458	C2	C4	H12	109.052
C2	C4	H13	109.639	C3	C1	O7	122.467
C3	C5	C6	111.458	C3	C5	H14	109.052
C3	C5	H15	109.639	C4	C2	H8	112.163
C4	C2	H9	108.949	C4	C6	C5	111.119
C4	C6	H16	110.041	C4	C6	H17	109.436
C5	C3	H10	112.163	C5	C3	H11	108.949
C5	C6	H16	110.041	C5	C6	H17	109.436
C6	C4	H12	109.253	C6	C4	H13	110.681
C6	C5	H14	109.253	C6	C5	H15	110.681
H8	C2	H9	107.864	H10	C3	H11	107.864
H12	C4	H13	106.625	H14	C5	H15	106.625
H16	C6	H17	106.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.488
2	C	-0.370
3	C	-0.370
4	C	-0.298
5	C	-0.298
6	C	-0.288
7	O	-0.491
8	H	0.183
9	H	0.165
10	H	0.183
11	H	0.165
12	H	0.158
13	H	0.159
14	H	0.158
15	H	0.159
16	H	0.156
17	H	0.144

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.467	-1.087	0.000
y	-1.087	9.402	0.000
z	0.000	0.000	9.240

<r²> (average value of r²) Å²

<r²>	209.160
(<r²>)^1/2	14.462

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)