CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-309.411202
Energy at 298.15K	-309.423269
Nuclear repulsion energy	306.306588

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3020	15.47
2	A'	3033	2991	50.88
3	A'	3023	2981	45.28
4	A'	2975	2934	36.76
5	A'	2961	2920	20.55
6	A'	2957	2916	12.93
7	A'	1669	1646	139.08
8	A'	1498	1477	4.14
9	A'	1488	1468	10.48
10	A'	1466	1446	11.49
11	A'	1360	1341	3.38
12	A'	1321	1303	6.47
13	A'	1252	1235	0.28
14	A'	1235	1218	1.69
15	A'	1121	1106	0.88
16	A'	1028	1014	4.03
17	A'	992	978	1.22
18	A'	870	858	5.86
19	A'	838	826	0.23
20	A'	743	733	3.15
21	A'	642	634	2.45
22	A'	470	464	0.17
23	A'	398	393	1.20
24	A'	299	295	0.12
25	A'	92	90	2.26
26	A"	3061	3018	22.50
27	A"	3027	2985	34.81
28	A"	2974	2933	24.45
29	A"	2952	2911	1.82
30	A"	1486	1466	6.29
31	A"	1457	1437	9.70
32	A"	1358	1339	3.53
33	A"	1351	1333	1.90
34	A"	1309	1291	10.80
35	A"	1277	1260	3.30
36	A"	1237	1220	32.65
37	A"	1112	1096	23.72
38	A"	1089	1074	0.13
39	A"	1063	1049	9.29
40	A"	918	905	6.07
41	A"	891	879	2.77
42	A"	760	750	5.08
43	A"	475	468	7.92
44	A"	411	405	2.79
45	A"	173	171	1.15

Unscaled Zero Point Vibrational Energy (zpe) 32585.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 32135.6 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 PBEPBE/6-31G

A	B	C
0.13862	0.08101	0.05693

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	1.084	0.000
C2	0.158	0.501	1.289
C3	0.158	0.501	-1.289
C4	0.158	-1.051	1.271
C5	0.158	-1.051	-1.271
C6	0.838	-1.600	0.000
O7	-1.278	1.985	0.000
H8	-0.415	0.904	2.140
H9	1.206	0.855	1.391
H10	-0.415	0.904	-2.140
H11	1.206	0.855	-1.391
H12	-0.888	-1.413	1.311
H13	0.661	-1.432	2.179
H14	-0.888	-1.413	-1.311
H15	0.661	-1.432	-2.179
H16	0.808	-2.705	0.000
H17	1.909	-1.311	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5242	1.5242	2.5487	2.5487	2.9592	1.2524	2.1471	2.1430	2.1471	2.1430	2.8603	3.4957	2.8603	3.4957	3.9792	3.3328
C2	1.5242		2.5781	1.5519	2.9938	2.5565	2.4350	1.1023	1.1105	3.4996	2.8988	2.1808	2.1860	3.3936	4.0017	3.5155	2.8300
C3	1.5242	2.5781		2.9938	1.5519	2.5565	2.4350	3.4996	2.8988	1.1023	1.1105	3.3936	4.0017	2.1808	2.1860	3.5155	2.8300
C4	2.5487	1.5519	2.9938		2.5424	1.5425	3.5916	2.2151	2.1784	3.9731	3.4374	1.1077	1.1051	2.8096	3.5073	2.1845	2.1793
C5	2.5487	2.9938	1.5519	2.5424		1.5425	3.5916	3.9731	3.4374	2.2151	2.1784	2.8096	3.5073	1.1077	1.1051	2.1845	2.1793
C6	2.9592	2.5565	2.5565	1.5425	1.5425		4.1631	3.5240	2.8451	3.5240	2.8451	2.1759	2.1927	2.1759	2.1927	1.1056	1.1092
O7	1.2524	2.4350	2.4350	3.5916	3.5916	4.1631		2.5478	3.0629	2.5478	3.0629	3.6629	4.4925	3.6629	4.4925	5.1330	4.5852
H8	2.1471	1.1023	3.4996	2.2151	3.9731	3.5240	2.5478		1.7863	4.2792	3.8848	2.5056	2.5720	4.1832	5.0263	4.3701	3.8583
H9	2.1430	1.1105	2.8988	2.1784	3.4374	2.8451	3.0629	1.7863		3.8848	2.7810	3.0875	2.4795	4.1019	4.2741	3.8425	2.6682
H10	2.1471	3.4996	1.1023	3.9731	2.2151	3.5240	2.5478	4.2792	3.8848		1.7863	4.1832	5.0263	2.5056	2.5720	4.3701	3.8583
H11	2.1430	2.8988	1.1105	3.4374	2.1784	2.8451	3.0629	3.8848	2.7810	1.7863		4.1019	4.2741	3.0875	2.4795	3.8425	2.6682
H12	2.8603	2.1808	3.3936	1.1077	2.8096	2.1759	3.6629	2.5056	3.0875	4.1832	4.1019		1.7754	2.6223	3.8183	2.5028	3.0910
H13	3.4957	2.1860	4.0017	1.1051	3.5073	2.1927	4.4925	2.5720	2.4795	5.0263	4.2741	1.7754		3.8183	4.3580	2.5280	2.5143
H14	2.8603	3.3936	2.1808	2.8096	1.1077	2.1759	3.6629	4.1832	4.1019	2.5056	3.0875	2.6223	3.8183		1.7754	2.5028	3.0910
H15	3.4957	4.0017	2.1860	3.5073	1.1051	2.1927	4.4925	5.0263	4.2741	2.5720	2.4795	3.8183	4.3580	1.7754		2.5280	2.5143
H16	3.9792	3.5155	3.5155	2.1845	2.1845	1.1056	5.1330	4.3701	3.8425	4.3701	3.8425	2.5028	2.5280	2.5028	2.5280		1.7768
H17	3.3328	2.8300	2.8300	2.1793	2.1793	1.1092	4.5852	3.8583	2.6682	3.8583	2.6682	3.0910	2.5143	3.0910	2.5143	1.7768

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.894	C1	C2	H8	108.603
C1	C2	H9	107.821	C1	C3	C5	111.894
C1	C3	H10	108.603	C1	C3	H11	107.821
C2	C1	C3	115.496	C2	C1	O7	122.252
C2	C4	C6	111.412	C2	C4	H12	109.018
C2	C4	H13	109.563	C3	C1	O7	122.252
C3	C5	C6	111.412	C3	C5	H14	109.018
C3	C5	H15	109.563	C4	C2	H8	112.023
C4	C2	H9	108.671	C4	C6	C5	110.998
C4	C6	H16	110.072	C4	C6	H17	109.454
C5	C3	H10	112.023	C5	C3	H11	108.671
C5	C6	H16	110.072	C5	C6	H17	109.454
C6	C4	H12	109.277	C6	C4	H13	110.740
C6	C5	H14	109.277	C6	C5	H15	110.740
H8	C2	H9	107.657	H10	C3	H11	107.657
H12	C4	H13	106.702	H14	C5	H15	106.702
H16	C6	H17	106.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.336
2	C	-0.345
3	C	-0.345
4	C	-0.286
5	C	-0.286
6	C	-0.283
7	O	-0.387
8	H	0.174
9	H	0.168
10	H	0.174
11	H	0.168
12	H	0.156
13	H	0.153
14	H	0.156
15	H	0.153
16	H	0.151
17	H	0.143

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

	x	y	z	Total
	2.170	-2.507	0.000	3.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.345	5.016	0.000
y	5.016	-48.555	0.000
z	0.000	0.000	-41.210

Traceless
	x	y	z
x	-0.463	5.016	0.000
y	5.016	-5.277	0.000
z	0.000	0.000	5.740

Polar
3z²-r²	11.480
x²-y²	3.209
xy	5.016
xz	0.000
yz	0.000

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

	x	y	z
x	8.717	-1.247	0.000
y	-1.247	9.854	0.000
z	0.000	0.000	9.565

<r²> (average value of r²) Å²

<r²>	212.730
(<r²>)^1/2	14.585

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)