CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-309.756322
Energy at 298.15K	-309.768462
Nuclear repulsion energy	310.321324

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3014	14.36
2	A'	3105	2985	41.09
3	A'	3099	2979	38.66
4	A'	3048	2930	43.29
5	A'	3039	2921	11.72
6	A'	3037	2919	18.41
7	A'	1841	1769	202.05
8	A'	1469	1412	0.83
9	A'	1451	1395	9.55
10	A'	1432	1376	8.77
11	A'	1366	1313	6.31
12	A'	1333	1282	1.89
13	A'	1267	1218	0.54
14	A'	1231	1183	0.80
15	A'	1123	1079	0.33
16	A'	1039	999	2.80
17	A'	1002	963	0.97
18	A'	868	835	2.15
19	A'	859	826	1.52
20	A'	763	733	2.87
21	A'	657	631	1.66
22	A'	462	444	0.32
23	A'	398	382	0.98
24	A'	299	288	0.12
25	A'	96	92	2.27
26	A"	3134	3013	17.72
27	A"	3101	2981	31.89
28	A"	3048	2929	19.13
29	A"	3034	2916	2.30
30	A"	1454	1397	7.34
31	A"	1423	1368	8.77
32	A"	1379	1325	3.42
33	A"	1354	1301	19.97
34	A"	1336	1284	10.84
35	A"	1276	1226	0.18
36	A"	1231	1183	21.49
37	A"	1153	1108	13.97
38	A"	1093	1051	3.98
39	A"	1051	1010	3.59
40	A"	931	895	7.79
41	A"	897	862	0.00
42	A"	752	723	3.75
43	A"	488	470	10.35
44	A"	404	388	2.29
45	A"	176	169	0.70

Unscaled Zero Point Vibrational Energy (zpe) 33065.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 31782.9 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 B1B95/cc-pVDZ

A	B	C
0.14156	0.08357	0.05861

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	1.076	0.000
C2	0.157	0.496	1.276
C3	0.157	0.496	-1.276
C4	0.157	-1.034	1.255
C5	0.157	-1.034	-1.255
C6	0.831	-1.573	0.000
O7	-1.264	1.938	0.000
H8	-0.405	0.905	2.125
H9	1.199	0.854	1.359
H10	-0.405	0.905	-2.125
H11	1.199	0.854	-1.359
H12	-0.884	-1.395	1.292
H13	0.651	-1.419	2.160
H14	-0.884	-1.395	-1.292
H15	0.651	-1.419	-2.160
H16	0.811	-2.673	0.000
H17	1.896	-1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5135	1.5135	2.5207	2.5207	2.9269	1.2113	2.1314	2.1201	2.1314	2.1201	2.8276	3.4669	2.8276	3.4669	3.9435	3.2989
C2	1.5135		2.5525	1.5304	2.9581	2.5228	2.3935	1.0969	1.1043	3.4711	2.8560	2.1589	2.1656	3.3547	3.9641	3.4780	2.7938
C3	1.5135	2.5525		2.9581	1.5304	2.5228	2.3935	3.4711	2.8560	1.0969	1.1043	3.3547	3.9641	2.1589	2.1656	3.4780	2.7938
C4	2.5207	1.5304	2.9581		2.5105	1.5233	3.5260	2.1987	2.1590	3.9372	3.3889	1.1026	1.0995	2.7750	3.4716	2.1650	2.1583
C5	2.5207	2.9581	1.5304	2.5105		1.5233	3.5260	3.9372	3.3889	2.1987	2.1590	2.7750	3.4716	1.1026	1.0995	2.1650	2.1583
C6	2.9269	2.5228	2.5228	1.5233	1.5233		4.0892	3.4907	2.8059	3.4907	2.8059	2.1547	2.1726	2.1547	2.1726	1.0998	1.1038
O7	1.2113	2.3935	2.3935	3.5260	3.5260	4.0892		2.5137	3.0143	2.5137	3.0143	3.5952	4.4272	3.5952	4.4272	5.0565	4.5101
H8	2.1314	1.0969	3.4711	2.1987	3.9372	3.4907	2.5137		1.7775	4.2491	3.8351	2.4932	2.5529	4.1464	4.9869	4.3353	3.8187
H9	2.1201	1.1043	2.8560	2.1590	3.3889	2.8059	3.0143	1.7775		3.8351	2.7179	3.0661	2.4713	4.0524	4.2245	3.7995	2.6244
H10	2.1314	3.4711	1.0969	3.9372	2.1987	3.4907	2.5137	4.2491	3.8351		1.7775	4.1464	4.9869	2.4932	2.5529	4.3353	3.8187
H11	2.1201	2.8560	1.1043	3.3889	2.1590	2.8059	3.0143	3.8351	2.7179	1.7775		4.0524	4.2245	3.0661	2.4713	3.7995	2.6244
H12	2.8276	2.1589	3.3547	1.1026	2.7750	2.1547	3.5952	2.4932	3.0661	4.1464	4.0524		1.7633	2.5832	3.7770	2.4846	3.0672
H13	3.4669	2.1656	3.9641	1.0995	3.4716	2.1726	4.4272	2.5529	2.4713	4.9869	4.2245	1.7633		3.7770	4.3191	2.5023	2.4966
H14	2.8276	3.3547	2.1589	2.7750	1.1026	2.1547	3.5952	4.1464	4.0524	2.4932	3.0661	2.5832	3.7770		1.7633	2.4846	3.0672
H15	3.4669	3.9641	2.1656	3.4716	1.0995	2.1726	4.4272	4.9869	4.2245	2.5529	2.4713	3.7770	4.3191	1.7633		2.5023	2.4966
H16	3.9435	3.4780	3.4780	2.1650	2.1650	1.0998	5.0565	4.3353	3.7995	4.3353	3.7995	2.4846	2.5023	2.4846	2.5023		1.7653
H17	3.2989	2.7938	2.7938	2.1583	2.1583	1.1038	4.5101	3.8187	2.6244	3.8187	2.6244	3.0672	2.4966	3.0672	2.4966	1.7653

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.809	C1	C2	H8	108.413
C1	C2	H9	107.130	C1	C3	C5	111.809
C1	C3	H10	108.413	C1	C3	H11	107.130
C2	C1	C3	114.962	C2	C1	O7	122.519
C2	C4	C6	111.405	C2	C4	H12	109.072
C2	C4	H13	109.777	C3	C1	O7	122.519
C3	C5	C6	111.405	C3	C5	H14	109.072
C3	C5	H15	109.777	C4	C2	H8	112.574
C4	C2	H9	108.985	C4	C6	C5	110.979
C4	C6	H16	110.204	C4	C6	H17	109.439
C5	C3	H10	112.574	C5	C3	H11	108.985
C5	C6	H16	110.204	C5	C6	H17	109.439
C6	C4	H12	109.231	C6	C4	H13	110.818
C6	C5	H14	109.231	C6	C5	H15	110.818
H8	C2	H9	107.707	H10	C3	H11	107.707
H12	C4	H13	106.395	H14	C5	H15	106.395
H16	C6	H17	106.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.030
2	C	-0.002
3	C	-0.002
4	C	-0.037
5	C	-0.037
6	C	-0.038
7	O	-0.209
8	H	0.029
9	H	0.043
10	H	0.029
11	H	0.043
12	H	0.032
13	H	0.023
14	H	0.032
15	H	0.023
16	H	0.021
17	H	0.021

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

	x	y	z	Total
	1.955	-2.243	0.000	2.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.851	4.421	0.000
y	4.421	-47.719	0.000
z	0.000	0.000	-41.406

Traceless
	x	y	z
x	-0.289	4.421	0.000
y	4.421	-4.590	0.000
z	0.000	0.000	4.879

Polar
3z²-r²	9.757
x²-y²	2.867
xy	4.421
xz	0.000
yz	0.000

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

	x	y	z
x	8.843	-1.055	0.000
y	-1.055	10.006	0.000
z	0.000	0.000	10.001

<r²> (average value of r²) Å²

<r²>	207.581
(<r²>)^1/2	14.408

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)