CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-308.008780
Energy at 298.15K	-308.021412
Nuclear repulsion energy	311.471178

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	2943	20.62
2	A'	3200	2907	68.86
3	A'	3192	2900	75.85
4	A'	3153	2865	61.72
5	A'	3147	2859	2.82
6	A'	3137	2850	16.12
7	A'	1983	1802	311.07
8	A'	1632	1483	0.56
9	A'	1615	1467	7.85
10	A'	1599	1453	7.64
11	A'	1503	1366	4.63
12	A'	1474	1339	0.49
13	A'	1379	1253	1.53
14	A'	1350	1226	0.92
15	A'	1243	1130	0.67
16	A'	1104	1003	2.19
17	A'	1074	975	0.62
18	A'	943	857	1.77
19	A'	891	810	0.16
20	A'	806	732	2.12
21	A'	708	643	2.48
22	A'	516	468	0.69
23	A'	431	392	1.84
24	A'	327	297	0.49
25	A'	105	96	5.54
26	A"	3237	2941	31.96
27	A"	3194	2902	54.96
28	A"	3150	2862	13.32
29	A"	3140	2853	4.12
30	A"	1616	1468	5.23
31	A"	1591	1446	7.25
32	A"	1507	1370	1.49
33	A"	1485	1350	6.61
34	A"	1470	1335	8.52
35	A"	1393	1265	1.28
36	A"	1344	1221	28.22
37	A"	1237	1124	15.07
38	A"	1146	1041	0.66
39	A"	1140	1036	4.94
40	A"	990	899	1.70
41	A"	956	869	4.36
42	A"	826	751	2.84
43	A"	533	484	15.00
44	A"	446	405	2.42
45	A"	198	180	0.88

Unscaled Zero Point Vibrational Energy (zpe) 35172.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 31957.8 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 HF/6-311+G(3df,2p)

A	B	C
0.14133	0.08439	0.05888

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.416	-1.077	0.000
C2	-0.157	-0.504	1.279
C3	-0.157	-0.504	-1.279
C4	-0.157	1.030	1.260
C5	-0.157	1.030	-1.260
C6	-0.824	1.578	0.000
O7	1.253	-1.918	0.000
H8	0.401	-0.898	2.117
H9	-1.182	-0.862	1.362
H10	0.401	-0.898	-2.117
H11	-1.182	-0.862	-1.362
H12	0.868	1.386	1.308
H13	-0.657	1.402	2.147
H14	0.868	1.386	-1.308
H15	-0.657	1.402	-2.147
H16	-0.781	2.662	0.000
H17	-1.878	1.308	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5145	1.5145	2.5213	2.5213	2.9311	1.1864	2.1241	2.1107	2.1241	2.1107	2.8257	3.4509	2.8257	3.4509	3.9262	3.3095
C2	1.5145		2.5582	1.5339	2.9667	2.5333	2.3717	1.0808	1.0881	3.4637	2.8554	2.1507	2.1531	3.3643	3.9525	3.4710	2.8072
C3	1.5145	2.5582		2.9667	1.5339	2.5333	2.3717	3.4637	2.8554	1.0808	1.0881	3.3643	3.9525	2.1507	2.1531	3.4710	2.8072
C4	2.5213	1.5339	2.9667		2.5206	1.5277	3.5025	2.1821	2.1533	3.9283	3.3917	1.0867	1.0838	2.7885	3.4641	2.1543	2.1507
C5	2.5213	2.9667	1.5339	2.5206		1.5277	3.5025	3.9283	3.3917	2.1821	2.1533	2.7885	3.4641	1.0867	1.0838	2.1543	2.1507
C6	2.9311	2.5333	2.5333	1.5277	1.5277		4.0670	3.4805	2.8173	3.4805	2.8173	2.1475	2.1611	2.1475	2.1611	1.0843	1.0877
O7	1.1864	2.3717	2.3717	3.5025	3.5025	4.0670		2.4993	2.9833	2.4993	2.9833	3.5747	4.3910	3.5747	4.3910	5.0113	4.4958
H8	2.1241	1.0808	3.4637	2.1821	3.9283	3.4805	2.4993		1.7533	4.2331	3.8219	2.4679	2.5317	4.1432	4.9587	4.3070	3.8131
H9	2.1107	1.0881	2.8554	2.1533	3.3917	2.8173	2.9833	1.7533		3.8219	2.7244	3.0425	2.4527	4.0478	4.2090	3.7989	2.6549
H10	2.1241	3.4637	1.0808	3.9283	2.1821	3.4805	2.4993	4.2331	3.8219		1.7533	4.1432	4.9587	2.4679	2.5317	4.3070	3.8131
H11	2.1107	2.8554	1.0881	3.3917	2.1533	2.8173	2.9833	3.8219	2.7244	1.7533		4.0478	4.2090	3.0425	2.4527	3.7989	2.6549
H12	2.8257	2.1507	3.3643	1.0867	2.7885	2.1475	3.5747	2.4679	3.0425	4.1432	4.0478		1.7404	2.6164	3.7770	2.4612	3.0425
H13	3.4509	2.1531	3.9525	1.0838	3.4641	2.1611	4.3910	2.5317	2.4527	4.9587	4.2090	1.7404		3.7770	4.2947	2.4928	2.4720
H14	2.8257	3.3643	2.1507	2.7885	1.0867	2.1475	3.5747	4.1432	4.0478	2.4679	3.0425	2.6164	3.7770		1.7404	2.4612	3.0425
H15	3.4509	3.9525	2.1531	3.4641	1.0838	2.1611	4.3910	4.9587	4.2090	2.5317	2.4527	3.7770	4.2947	1.7404		2.4928	2.4720
H16	3.9262	3.4710	3.4710	2.1543	2.1543	1.0843	5.0113	4.3070	3.7989	4.3070	3.7989	2.4612	2.4928	2.4612	2.4928		1.7422
H17	3.3095	2.8072	2.8072	2.1507	2.1507	1.0877	4.4958	3.8131	2.6549	3.8131	2.6549	3.0425	2.4720	3.0425	2.4720	1.7422

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.602	C1	C2	H8	108.712
C1	C2	H9	107.251	C1	C3	C5	111.602
C1	C3	H10	108.712	C1	C3	H11	107.251
C2	C1	C3	115.255	C2	C1	O7	122.372
C2	C4	C6	111.669	C2	C4	H12	109.117
C2	C4	H13	109.471	C3	C1	O7	122.372
C3	C5	C6	111.669	C3	C5	H14	109.117
C3	C5	H15	109.471	C4	C2	H8	111.976
C4	C2	H9	109.240	C4	C6	C5	111.166
C4	C6	H16	109.965	C4	C6	H17	109.485
C5	C3	H10	111.976	C5	C3	H11	109.240
C5	C6	H16	109.965	C5	C6	H17	109.485
C6	C4	H12	109.291	C6	C4	H13	110.536
C6	C5	H14	109.291	C6	C5	H15	110.536
H8	C2	H9	107.883	H10	C3	H11	107.883
H12	C4	H13	106.617	H14	C5	H15	106.617
H16	C6	H17	106.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.643
2	C	-0.228
3	C	-0.228
4	C	-0.172
5	C	-0.172
6	C	-0.260
7	O	-0.920
8	H	0.117
9	H	0.167
10	H	0.117
11	H	0.167
12	H	0.153
13	H	0.107
14	H	0.153
15	H	0.107
16	H	0.101
17	H	0.149

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

	x	y	z	Total
	-2.370	2.698	0.000	3.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.087	5.510	0.000
y	5.510	-49.569	0.000
z	0.000	0.000	-41.598

Traceless
	x	y	z
x	-0.503	5.510	0.000
y	5.510	-5.726	0.000
z	0.000	0.000	6.230

Polar
3z²-r²	12.459
x²-y²	3.482
xy	5.510
xz	0.000
yz	0.000

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

	x	y	z
x	9.103	-1.075	0.000
y	-1.075	10.367	0.000
z	0.000	0.000	10.068

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)