CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.009244
Energy at 298.15K	-310.021452
HF Energy	-310.009244
Nuclear repulsion energy	309.643679

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2995	13.17
2	A'	3062	2962	47.27
3	A'	3056	2957	50.08
4	A'	3019	2921	46.19
5	A'	3006	2908	8.72
6	A'	3002	2904	13.24
7	A'	1777	1719	235.63
8	A'	1509	1460	1.66
9	A'	1494	1446	8.02
10	A'	1474	1426	7.71
11	A'	1382	1337	3.76
12	A'	1346	1302	4.39
13	A'	1275	1233	0.17
14	A'	1251	1210	1.11
15	A'	1140	1103	0.32
16	A'	1027	993	3.09
17	A'	1001	968	1.17
18	A'	877	848	3.38
19	A'	840	812	0.21
20	A'	749	725	4.58
21	A'	657	636	1.56
22	A'	481	466	0.30
23	A'	406	393	1.50
24	A'	305	295	0.24
25	A'	92	89	3.96
26	A"	3094	2994	22.06
27	A"	3058	2959	37.83
28	A"	3016	2918	16.45
29	A"	2999	2902	1.82
30	A"	1495	1446	4.96
31	A"	1465	1418	8.29
32	A"	1378	1333	0.53
33	A"	1373	1328	4.33
34	A"	1336	1293	10.76
35	A"	1292	1250	1.25
36	A"	1242	1202	25.43
37	A"	1131	1095	19.54
38	A"	1078	1043	0.48
39	A"	1064	1030	7.23
40	A"	919	889	2.64
41	A"	895	866	3.29
42	A"	762	737	5.31
43	A"	493	477	9.20
44	A"	419	405	2.37
45	A"	180	175	0.76

Unscaled Zero Point Vibrational Energy (zpe) 33005.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 31932.9 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14073	0.08303	0.05809

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.406	1.092	0.000
C2	0.157	0.501	1.284
C3	0.157	0.501	-1.284
C4	0.157	-1.039	1.263
C5	0.157	-1.039	-1.263
C6	0.825	-1.589	0.000
O7	-1.261	1.944	0.000
H8	-0.410	0.898	2.124
H9	1.189	0.856	1.380
H10	-0.410	0.898	-2.124
H11	1.189	0.856	-1.380
H12	-0.875	-1.396	1.308
H13	0.656	-1.417	2.157
H14	-0.875	-1.396	-1.308
H15	0.656	-1.417	-2.157
H16	0.783	-2.679	0.000
H17	1.886	-1.316	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5212	1.5212	2.5395	2.5395	2.9494	1.2076	2.1330	2.1224	2.1330	2.1224	2.8492	3.4744	2.8492	3.4744	3.9537	3.3238
C2	1.5212		2.5675	1.5394	2.9757	2.5416	2.3964	1.0888	1.0955	3.4775	2.8789	2.1594	2.1653	3.3734	3.9701	3.4859	2.8172
C3	1.5212	2.5675		2.9757	1.5394	2.5416	2.3964	3.4775	2.8789	1.0888	1.0955	3.3734	3.9701	2.1594	2.1653	3.4859	2.8172
C4	2.5395	1.5394	2.9757		2.5257	1.5309	3.5359	2.1937	2.1602	3.9424	3.4117	1.0935	1.0912	2.7935	3.4763	2.1628	2.1584
C5	2.5395	2.9757	1.5394	2.5257		1.5309	3.5359	3.9424	3.4117	2.1937	2.1602	2.7935	3.4763	1.0935	1.0912	2.1628	2.1584
C6	2.9494	2.5416	2.5416	1.5309	1.5309		4.1028	3.4956	2.8306	3.4956	2.8306	2.1541	2.1699	2.1541	2.1699	1.0915	1.0946
O7	1.2076	2.3964	2.3964	3.5359	3.5359	4.1028		2.5163	3.0156	2.5163	3.0156	3.6073	4.4298	3.6073	4.4298	5.0549	4.5312
H8	2.1330	1.0888	3.4775	2.1937	3.9424	3.4956	2.5163		1.7639	4.2484	3.8523	2.4783	2.5485	4.1541	4.9818	4.3277	3.8317
H9	2.1224	1.0955	2.8789	2.1602	3.4117	2.8306	3.0156	1.7639		3.8523	2.7607	3.0554	2.4600	4.0691	4.2377	3.8167	2.6661
H10	2.1330	3.4775	1.0888	3.9424	2.1937	3.4956	2.5163	4.2484	3.8523		1.7639	4.1541	4.9818	2.4783	2.5485	4.3277	3.8317
H11	2.1224	2.8789	1.0955	3.4117	2.1602	2.8306	3.0156	3.8523	2.7607	1.7639		4.0691	4.2377	3.0554	2.4600	3.8167	2.6661
H12	2.8492	2.1594	3.3734	1.0935	2.7935	2.1541	3.6073	2.4783	3.0554	4.1541	4.0691		1.7510	2.6162	3.7881	2.4713	3.0560
H13	3.4744	2.1653	3.9701	1.0912	3.4763	2.1699	4.4298	2.5485	2.4600	4.9818	4.2377	1.7510		3.7881	4.3131	2.5020	2.4843
H14	2.8492	3.3734	2.1594	2.7935	1.0935	2.1541	3.6073	4.1541	4.0691	2.4783	3.0554	2.6162	3.7881		1.7510	2.4713	3.0560
H15	3.4744	3.9701	2.1653	3.4763	1.0912	2.1699	4.4298	4.9818	4.2377	2.5485	2.4600	3.7881	4.3131	1.7510		2.5020	2.4843
H16	3.9537	3.4859	3.4859	2.1628	2.1628	1.0915	5.0549	4.3277	3.8167	4.3277	3.8167	2.4713	2.5020	2.4713	2.5020		1.7533
H17	3.3238	2.8172	2.8172	2.1584	2.1584	1.0946	4.5312	3.8317	2.6661	3.8317	2.6661	3.0560	2.4843	3.0560	2.4843	1.7533

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.144	C1	C2	H8	108.488
C1	C2	H9	107.289	C1	C3	C5	112.144
C1	C3	H10	108.488	C1	C3	H11	107.289
C2	C1	C3	115.110	C2	C1	O7	122.433
C2	C4	C6	111.746	C2	C4	H12	109.021
C2	C4	H13	109.612	C3	C1	O7	122.433
C3	C5	C6	111.746	C3	C5	H14	109.021
C3	C5	H15	109.612	C4	C2	H8	112.025
C4	C2	H9	108.975	C4	C6	C5	111.161
C4	C6	H16	109.997	C4	C6	H17	109.467
C5	C3	H10	112.025	C5	C3	H11	108.975
C5	C6	H16	109.997	C5	C6	H17	109.467
C6	C4	H12	109.197	C6	C4	H13	110.576
C6	C5	H14	109.197	C6	C5	H15	110.576
H8	C2	H9	107.717	H10	C3	H11	107.717
H12	C4	H13	106.539	H14	C5	H15	106.539
H16	C6	H17	106.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.603
2	C	-0.187
3	C	-0.187
4	C	-0.316
5	C	-0.316
6	C	-0.212
7	O	-0.890
8	H	0.161
9	H	0.155
10	H	0.161
11	H	0.155
12	H	0.114
13	H	0.179
14	H	0.114
15	H	0.179
16	H	0.126
17	H	0.161

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

	x	y	z	Total
	2.213	-2.603	0.000	3.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.011	5.168	0.000
y	5.168	-49.555	0.000
z	0.000	0.000	-41.947

Traceless
	x	y	z
x	-0.261	5.168	0.000
y	5.168	-5.576	0.000
z	0.000	0.000	5.836

Polar
3z²-r²	11.672
x²-y²	3.543
xy	5.168
xz	0.000
yz	0.000

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

	x	y	z
x	9.913	-1.250	0.000
y	-1.250	11.454	0.000
z	0.000	0.000	11.209

<r²> (average value of r²) Å²

<r²>	209.515
(<r²>)^1/2	14.475

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)