CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-308.111923
Energy at 298.15K	-308.124225
HF Energy	-308.111923
Nuclear repulsion energy	308.979326

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3011	10.20
2	A'	3150	2985	28.94
3	A'	3138	2974	30.84
4	A'	3094	2933	27.67
5	A'	3088	2927	2.95
6	A'	3075	2915	15.28
7	A'	1801	1707	127.90
8	A'	1563	1481	7.77
9	A'	1551	1470	17.71
10	A'	1531	1451	15.08
11	A'	1415	1341	0.12
12	A'	1385	1312	9.33
13	A'	1312	1244	2.10
14	A'	1289	1222	1.59
15	A'	1165	1104	1.69
16	A'	1055	1000	2.76
17	A'	1025	972	2.56
18	A'	903	856	5.67
19	A'	849	805	0.36
20	A'	761	721	3.14
21	A'	677	641	1.58
22	A'	499	473	0.26
23	A'	416	394	0.81
24	A'	315	298	0.18
25	A'	99	93	1.64
26	A"	3175	3009	13.48
27	A"	3144	2980	23.08
28	A"	3093	2932	15.32
29	A"	3082	2921	1.85
30	A"	1550	1469	9.73
31	A"	1521	1441	12.70
32	A"	1415	1341	0.22
33	A"	1406	1333	0.61
34	A"	1368	1297	14.01
35	A"	1340	1270	1.18
36	A"	1271	1205	23.82
37	A"	1170	1109	18.06
38	A"	1114	1056	15.87
39	A"	1094	1037	12.23
40	A"	953	904	4.09
41	A"	911	864	7.22
42	A"	793	751	5.83
43	A"	487	462	9.21
44	A"	419	397	2.04
45	A"	183	173	1.06

Unscaled Zero Point Vibrational Energy (zpe) 33909.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 32139.8 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 wB97X-D/3-21G*

A	B	C
0.13932	0.08287	0.05871

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.415	1.086	0.000
C2	0.151	0.490	1.275
C3	0.151	0.490	-1.275
C4	0.151	-1.052	1.262
C5	0.151	-1.052	-1.262
C6	0.826	-1.606	0.000
O7	-1.230	2.012	0.000
H8	-0.423	0.886	2.116
H9	1.187	0.849	1.380
H10	-0.423	0.886	-2.116
H11	1.187	0.849	-1.380
H12	-0.885	-1.412	1.307
H13	0.659	-1.428	2.158
H14	-0.885	-1.412	-1.307
H15	0.659	-1.428	-2.158
H16	0.781	-2.701	0.000
H17	1.888	-1.325	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5173	1.5173	2.5462	2.5462	2.9642	1.2327	2.1254	2.1278	2.1254	2.1278	2.8583	3.4827	2.8583	3.4827	3.9719	3.3345
C2	1.5173		2.5503	1.5417	2.9689	2.5443	2.4182	1.0926	1.1009	3.4621	2.8726	2.1665	2.1714	3.3703	3.9650	3.4940	2.8172
C3	1.5173	2.5503		2.9689	1.5417	2.5443	2.4182	3.4621	2.8726	1.0926	1.1009	3.3703	3.9650	2.1665	2.1714	3.4940	2.8172
C4	2.5462	1.5417	2.9689		2.5243	1.5347	3.5892	2.1936	2.1678	3.9363	3.4158	1.0978	1.0962	2.7933	3.4778	2.1707	2.1646
C5	2.5462	2.9689	1.5417	2.5243		1.5347	3.5892	3.9363	3.4158	2.1936	2.1678	2.7933	3.4778	1.0978	1.0962	2.1707	2.1646
C6	2.9642	2.5443	2.5443	1.5347	1.5347		4.1605	3.4993	2.8396	3.4993	2.8396	2.1611	2.1716	2.1611	2.1716	1.0964	1.0993
O7	1.2327	2.4182	2.4182	3.5892	3.5892	4.1605		2.5288	3.0155	2.5288	3.0155	3.6811	4.4779	3.6811	4.4779	5.1240	4.5664
H8	2.1254	1.0926	3.4621	2.1936	3.9363	3.4993	2.5288		1.7706	4.2319	3.8493	2.4796	2.5544	4.1484	4.9788	4.3353	3.8350
H9	2.1278	1.1009	2.8726	2.1678	3.4158	2.8396	3.0155	1.7706		3.8493	2.7604	3.0677	2.4634	4.0775	4.2405	3.8310	2.6691
H10	2.1254	3.4621	1.0926	3.9363	2.1936	3.4993	2.5288	4.2319	3.8493		1.7706	4.1484	4.9788	2.4796	2.5544	4.3353	3.8350
H11	2.1278	2.8726	1.1009	3.4158	2.1678	2.8396	3.0155	3.8493	2.7604	1.7706		4.0775	4.2405	3.0677	2.4634	3.8310	2.6691
H12	2.8583	2.1665	3.3703	1.0978	2.7933	2.1611	3.6811	2.4796	3.0677	4.1484	4.0775		1.7626	2.6136	3.7929	2.4788	3.0667
H13	3.4827	2.1714	3.9650	1.0962	3.4778	2.1716	4.4779	2.5544	2.4634	4.9788	4.2405	1.7626		3.7929	4.3157	2.5086	2.4857
H14	2.8583	3.3703	2.1665	2.7933	1.0978	2.1611	3.6811	4.1484	4.0775	2.4796	3.0677	2.6136	3.7929		1.7626	2.4788	3.0667
H15	3.4827	3.9650	2.1714	3.4778	1.0962	2.1716	4.4779	4.9788	4.2405	2.5544	2.4634	3.7929	4.3157	1.7626		2.5086	2.4857
H16	3.9719	3.4940	3.4940	2.1707	2.1707	1.0964	5.1240	4.3353	3.8310	4.3353	3.8310	2.4788	2.5086	2.4788	2.5086		1.7665
H17	3.3345	2.8172	2.8172	2.1646	2.1646	1.0993	4.5664	3.8350	2.6691	3.8350	2.6691	3.0667	2.4857	3.0667	2.4857	1.7665

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.683	C1	C2	H8	107.942
C1	C2	H9	107.655	C1	C3	C5	112.683
C1	C3	H10	107.942	C1	C3	H11	107.655
C2	C1	C3	114.361	C2	C1	O7	122.791
C2	C4	C6	111.598	C2	C4	H12	109.174
C2	C4	H13	109.651	C3	C1	O7	122.791
C3	C5	C6	111.598	C3	C5	H14	109.174
C3	C5	H15	109.651	C4	C2	H8	111.623
C4	C2	H9	109.098	C4	C6	C5	110.655
C4	C6	H16	110.067	C4	C6	H17	109.421
C5	C3	H10	111.623	C5	C3	H11	109.098
C5	C6	H16	110.067	C5	C6	H17	109.421
C6	C4	H12	109.234	C6	C4	H13	110.151
C6	C5	H14	109.234	C6	C5	H15	110.151
H8	C2	H9	107.643	H10	C3	H11	107.643
H12	C4	H13	106.912	H14	C5	H15	106.912
H16	C6	H17	107.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.459
2	C	-0.503
3	C	-0.503
4	C	-0.416
5	C	-0.416
6	C	-0.415
7	O	-0.457
8	H	0.243
9	H	0.228
10	H	0.243
11	H	0.228
12	H	0.219
13	H	0.222
14	H	0.219
15	H	0.222
16	H	0.219
17	H	0.206

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

	x	y	z	Total
	2.156	-2.146	0.000	3.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.593	4.712	0.000
y	4.712	-47.153	0.000
z	0.000	0.000	-41.283

Traceless
	x	y	z
x	-1.375	4.712	0.000
y	4.712	-3.715	0.000
z	0.000	0.000	5.090

Polar
3z²-r²	10.180
x²-y²	1.560
xy	4.712
xz	0.000
yz	0.000

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

	x	y	z
x	8.114	-1.042	0.000
y	-1.042	8.719	0.000
z	0.000	0.000	8.625

<r²> (average value of r²) Å²

<r²>	208.257
(<r²>)^1/2	14.431

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)