CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-309.810778
Energy at 298.15K	-309.822809
HF Energy	-309.810778
Nuclear repulsion energy	309.181307

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3007	17.39
2	A'	3019	2973	58.29
3	A'	3012	2966	53.21
4	A'	2972	2927	49.90
5	A'	2961	2916	9.68
6	A'	2957	2912	18.63
7	A'	1723	1696	226.81
8	A'	1474	1452	1.36
9	A'	1461	1439	7.94
10	A'	1440	1418	6.99
11	A'	1349	1328	5.16
12	A'	1311	1291	5.58
13	A'	1245	1225	0.05
14	A'	1221	1202	1.64
15	A'	1111	1094	0.64
16	A'	1005	990	3.49
17	A'	981	966	1.34
18	A'	858	844	3.43
19	A'	823	811	0.22
20	A'	732	721	5.50
21	A'	646	636	1.22
22	A'	471	464	0.20
23	A'	399	393	1.36
24	A'	296	292	0.18
25	A'	79	78	3.33
26	A"	3052	3005	28.13
27	A"	3014	2968	40.78
28	A"	2970	2925	22.87
29	A"	2955	2909	3.68
30	A"	1460	1437	3.93
31	A"	1431	1409	7.13
32	A"	1346	1325	0.26
33	A"	1339	1318	5.01
34	A"	1300	1280	10.43
35	A"	1264	1245	1.43
36	A"	1212	1193	24.36
37	A"	1100	1084	21.12
38	A"	1058	1042	0.25
39	A"	1038	1022	8.92
40	A"	898	885	2.07
41	A"	878	864	3.05
42	A"	744	732	6.74
43	A"	482	475	7.95
44	A"	409	403	1.90
45	A"	165	163	0.73

Unscaled Zero Point Vibrational Energy (zpe) 32356.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 31861.5 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 B97D3/aug-cc-pVTZ

A	B	C
0.13972	0.08303	0.05829

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	1.079	0.000
C2	0.168	0.509	1.281
C3	0.168	0.509	-1.281
C4	0.168	-1.033	1.263
C5	0.168	-1.033	-1.263
C6	0.839	-1.580	0.000
O7	-1.309	1.913	0.000
H8	-0.384	0.911	2.134
H9	1.207	0.863	1.351
H10	-0.384	0.911	-2.134
H11	1.207	0.863	-1.351
H12	-0.870	-1.388	1.306
H13	0.667	-1.410	2.162
H14	-0.870	-1.388	-1.306
H15	0.667	-1.410	-2.162
H16	0.804	-2.675	0.000
H17	1.901	-1.298	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5209	1.5209	2.5305	2.5305	2.9427	1.2177	2.1411	2.1276	2.1411	2.1276	2.8274	3.4725	2.8274	3.4725	3.9493	3.3233
C2	1.5209		2.5617	1.5420	2.9750	2.5407	2.4069	1.0926	1.0999	3.4825	2.8516	2.1629	2.1704	3.3722	3.9736	3.4909	2.8122
C3	1.5209	2.5617		2.9750	1.5420	2.5407	2.4069	3.4825	2.8516	1.0926	1.0999	3.3722	3.9736	2.1629	2.1704	3.4909	2.8122
C4	2.5305	1.5420	2.9750		2.5268	1.5315	3.5292	2.2000	2.1633	3.9529	3.3923	1.0978	1.0955	2.7943	3.4826	2.1676	2.1608
C5	2.5305	2.9750	1.5420	2.5268		1.5315	3.5292	3.9529	3.3923	2.2000	2.1633	2.7943	3.4826	1.0978	1.0955	2.1676	2.1608
C6	2.9427	2.5407	2.5407	1.5315	1.5315		4.1005	3.5004	2.8155	3.5004	2.8155	2.1593	2.1759	2.1593	2.1759	1.0959	1.0990
O7	1.2177	2.4069	2.4069	3.5292	3.5292	4.1005		2.5329	3.0433	2.5329	3.0433	3.5773	4.4301	3.5773	4.4301	5.0514	4.5401
H8	2.1411	1.0926	3.4825	2.2000	3.9529	3.5004	2.5329		1.7740	4.2684	3.8315	2.4914	2.5480	4.1665	4.9953	4.3388	3.8277
H9	2.1276	1.0999	2.8516	2.1633	3.3923	2.8155	3.0433	1.7740		3.8315	2.7020	3.0630	2.4728	4.0549	4.2191	3.8085	2.6406
H10	2.1411	3.4825	1.0926	3.9529	2.2000	3.5004	2.5329	4.2684	3.8315		1.7740	4.1665	4.9953	2.4914	2.5480	4.3388	3.8277
H11	2.1276	2.8516	1.0999	3.3923	2.1633	2.8155	3.0433	3.8315	2.7020	1.7740		4.0549	4.2191	3.0630	2.4728	3.8085	2.6406
H12	2.8274	2.1629	3.3722	1.0978	2.7943	2.1593	3.5773	2.4914	3.0630	4.1665	4.0549		1.7596	2.6130	3.7944	2.4828	3.0645
H13	3.4725	2.1704	3.9736	1.0955	3.4826	2.1759	4.4301	2.5480	2.4728	4.9953	4.2191	1.7596		3.7944	4.3250	2.5091	2.4920
H14	2.8274	3.3722	2.1629	2.7943	1.0978	2.1593	3.5773	4.1665	4.0549	2.4914	3.0630	2.6130	3.7944		1.7596	2.4828	3.0645
H15	3.4725	3.9736	2.1704	3.4826	1.0955	2.1759	4.4301	4.9953	4.2191	2.5480	2.4728	3.7944	4.3250	1.7596		2.5091	2.4920
H16	3.9493	3.4909	3.4909	2.1676	2.1676	1.0959	5.0514	4.3388	3.8085	4.3388	3.8085	2.4828	2.5091	2.4828	2.5091		1.7610
H17	3.3233	2.8122	2.8122	2.1608	2.1608	1.0990	4.5401	3.8277	2.6406	3.8277	2.6406	3.0645	2.4920	3.0645	2.4920	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	111.411	C1	C2	H8	108.914
C1	C2	H9	107.454	C1	C3	C5	111.411
C1	C3	H10	108.914	C1	C3	H11	107.454
C2	C1	C3	114.734	C2	C1	O7	122.630
C2	C4	C6	111.509	C2	C4	H12	108.867
C2	C4	H13	109.585	C3	C1	O7	122.630
C3	C5	C6	111.509	C3	C5	H14	108.867
C3	C5	H15	109.585	C4	C2	H8	112.107
C4	C2	H9	108.778	C4	C6	C5	111.167
C4	C6	H16	110.075	C4	C6	H17	109.355
C5	C3	H10	112.107	C5	C3	H11	108.778
C5	C6	H16	110.075	C5	C6	H17	109.355
C6	C4	H12	109.304	C6	C4	H13	110.750
C6	C5	H14	109.304	C6	C5	H15	110.750
H8	C2	H9	108.011	H10	C3	H11	108.011
H12	C4	H13	106.688	H14	C5	H15	106.688
H16	C6	H17	106.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.726
2	C	-0.043
3	C	-0.043
4	C	-0.153
5	C	-0.153
6	C	-0.068
7	O	-0.928
8	H	0.010
9	H	0.124
10	H	0.010
11	H	0.124
12	H	0.071
13	H	0.059
14	H	0.071
15	H	0.059
16	H	0.008
17	H	0.127

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

	x	y	z	Total
	2.245	-2.475	0.000	3.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.081	5.097	0.000
y	5.097	-48.834	0.000
z	0.000	0.000	-41.858

Traceless
	x	y	z
x	-0.734	5.097	0.000
y	5.097	-4.865	0.000
z	0.000	0.000	5.599

Polar
3z²-r²	11.198
x²-y²	2.754
xy	5.097
xz	0.000
yz	0.000

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

	x	y	z
x	10.284	-1.339	0.000
y	-1.339	11.778	0.000
z	0.000	0.000	11.637

<r²> (average value of r²) Å²

<r²>	209.361
(<r²>)^1/2	14.469

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B97D3/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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)