CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-309.528273
Energy at 298.15K	-309.540445
HF Energy	-309.528273
Nuclear repulsion energy	309.912547

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2994	14.00
2	A'	3121	2965	42.17
3	A'	3113	2958	39.62
4	A'	3066	2914	39.90
5	A'	3053	2901	10.62
6	A'	3053	2901	17.19
7	A'	1856	1764	194.02
8	A'	1529	1453	1.29
9	A'	1513	1438	11.45
10	A'	1492	1418	9.59
11	A'	1397	1327	4.56
12	A'	1365	1297	2.90
13	A'	1291	1227	0.21
14	A'	1263	1200	0.48
15	A'	1148	1091	0.49
16	A'	1047	995	2.57
17	A'	1016	965	0.85
18	A'	881	838	4.21
19	A'	865	822	0.41
20	A'	768	730	2.79
21	A'	663	630	1.92
22	A'	476	452	0.32
23	A'	404	384	1.22
24	A'	306	291	0.19
25	A'	92	87	2.57
26	A"	3150	2993	17.04
27	A"	3116	2961	32.03
28	A"	3065	2912	19.17
29	A"	3047	2896	1.95
30	A"	1513	1438	6.78
31	A"	1483	1409	8.38
32	A"	1405	1335	2.05
33	A"	1382	1313	11.75
34	A"	1362	1294	14.85
35	A"	1304	1239	0.39
36	A"	1255	1192	27.24
37	A"	1163	1105	18.36
38	A"	1103	1048	2.34
39	A"	1073	1020	5.11
40	A"	934	888	8.24
41	A"	914	869	0.00
42	A"	768	729	3.77
43	A"	493	469	10.01
44	A"	413	392	2.60
45	A"	178	169	0.89

Unscaled Zero Point Vibrational Energy (zpe) 33522.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 31856.8 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 PBE1PBE/6-31G*

A	B	C
0.14112	0.08327	0.05835

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	1.078	0.000
C2	0.157	0.497	1.279
C3	0.157	0.497	-1.279
C4	0.157	-1.037	1.259
C5	0.157	-1.037	-1.259
C6	0.830	-1.579	0.000
O7	-1.260	1.947	0.000
H8	-0.407	0.901	2.125
H9	1.195	0.852	1.370
H10	-0.407	0.901	-2.125
H11	1.195	0.852	-1.370
H12	-0.881	-1.397	1.297
H13	0.652	-1.418	2.159
H14	-0.881	-1.397	-1.297
H15	0.652	-1.418	-2.159
H16	0.803	-2.675	0.000
H17	1.892	-1.291	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5163	1.5163	2.5264	2.5264	2.9336	1.2127	2.1326	2.1244	2.1326	2.1244	2.8334	3.4683	2.8334	3.4683	3.9455	3.3058
C2	1.5163		2.5585	1.5342	2.9654	2.5297	2.3966	1.0938	1.1009	3.4743	2.8671	2.1596	2.1651	3.3620	3.9668	3.4810	2.8010
C3	1.5163	2.5585		2.9654	1.5342	2.5297	2.3966	3.4743	2.8671	1.0938	1.1009	3.3620	3.9668	2.1596	2.1651	3.4810	2.8010
C4	2.5264	1.5342	2.9654		2.5171	1.5269	3.5345	2.1963	2.1586	3.9399	3.3992	1.0988	1.0963	2.7819	3.4743	2.1646	2.1587
C5	2.5264	2.9654	1.5342	2.5171		1.5269	3.5345	3.9399	3.3992	2.1963	2.1586	2.7819	3.4743	1.0988	1.0963	2.1646	2.1587
C6	2.9336	2.5297	2.5297	1.5269	1.5269		4.0985	3.4923	2.8141	3.4923	2.8141	2.1551	2.1723	2.1551	2.1723	1.0966	1.1000
O7	1.2127	2.3966	2.3966	3.5345	3.5345	4.0985		2.5174	3.0162	2.5174	3.0162	3.6066	4.4317	3.6066	4.4317	5.0614	4.5185
H8	2.1326	1.0938	3.4743	2.1963	3.9399	3.4923	2.5174		1.7717	4.2504	3.8447	2.4878	2.5497	4.1495	4.9854	4.3322	3.8219
H9	2.1244	1.1009	2.8671	2.1586	3.3992	2.8141	3.0162	1.7717		3.8447	2.7393	3.0615	2.4642	4.0596	4.2309	3.8043	2.6375
H10	2.1326	3.4743	1.0938	3.9399	2.1963	3.4923	2.5174	4.2504	3.8447		1.7717	4.1495	4.9854	2.4878	2.5497	4.3322	3.8219
H11	2.1244	2.8671	1.1009	3.3992	2.1586	2.8141	3.0162	3.8447	2.7393	1.7717		4.0596	4.2309	3.0615	2.4642	3.8043	2.6375
H12	2.8334	2.1596	3.3620	1.0988	2.7819	2.1551	3.6066	2.4878	3.0615	4.1495	4.0596		1.7589	2.5949	3.7814	2.4805	3.0632
H13	3.4683	2.1651	3.9668	1.0963	3.4743	2.1723	4.4317	2.5497	2.4642	4.9854	4.2309	1.7589		3.7814	4.3181	2.5028	2.4928
H14	2.8334	3.3620	2.1596	2.7819	1.0988	2.1551	3.6066	4.1495	4.0596	2.4878	3.0615	2.5949	3.7814		1.7589	2.4805	3.0632
H15	3.4683	3.9668	2.1651	3.4743	1.0963	2.1723	4.4317	4.9854	4.2309	2.5497	2.4642	3.7814	4.3181	1.7589		2.5028	2.4928
H16	3.9455	3.4810	3.4810	2.1646	2.1646	1.0966	5.0614	4.3322	3.8043	4.3322	3.8043	2.4805	2.5028	2.4805	2.5028		1.7610
H17	3.3058	2.8010	2.8010	2.1587	2.1587	1.1000	4.5185	3.8219	2.6375	3.8219	2.6375	3.0632	2.4928	3.0632	2.4928	1.7610

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.828	C1	C2	H8	108.500
C1	C2	H9	107.462	C1	C3	C5	111.828
C1	C3	H10	108.500	C1	C3	H11	107.462
C2	C1	C3	115.062	C2	C1	O7	122.469
C2	C4	C6	111.465	C2	C4	H12	109.091
C2	C4	H13	109.665	C3	C1	O7	122.469
C3	C5	C6	111.465	C3	C5	H14	109.091
C3	C5	H15	109.665	C4	C2	H8	112.303
C4	C2	H9	108.893	C4	C6	C5	111.030
C4	C6	H16	110.110	C4	C6	H17	109.453
C5	C3	H10	112.303	C5	C3	H11	108.893
C5	C6	H16	110.110	C5	C6	H17	109.453
C6	C4	H12	109.238	C6	C4	H13	110.740
C6	C5	H14	109.238	C6	C5	H15	110.740
H8	C2	H9	107.659	H10	C3	H11	107.659
H12	C4	H13	106.502	H14	C5	H15	106.502
H16	C6	H17	106.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.464
2	C	-0.415
3	C	-0.415
4	C	-0.338
5	C	-0.338
6	C	-0.330
7	O	-0.447
8	H	0.199
9	H	0.185
10	H	0.199
11	H	0.185
12	H	0.177
13	H	0.178
14	H	0.177
15	H	0.178
16	H	0.176
17	H	0.164

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

	x	y	z	Total
	2.039	-2.337	0.000	3.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.656	4.661	0.000
y	4.661	-47.741	0.000
z	0.000	0.000	-40.988

Traceless
	x	y	z
x	-0.291	4.661	0.000
y	4.661	-4.919	0.000
z	0.000	0.000	5.210

Polar
3z²-r²	10.420
x²-y²	3.085
xy	4.661
xz	0.000
yz	0.000

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

	x	y	z
x	8.475	-1.075	0.000
y	-1.075	9.520	0.000
z	0.000	0.000	9.335

<r²> (average value of r²) Å²

<r²>	208.091
(<r²>)^1/2	14.425

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)