CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-309.803922
Energy at 298.15K	-309.815963
HF Energy	-309.803922
Nuclear repulsion energy	308.908986

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3014	18.65
2	A'	3025	2981	60.94
3	A'	3016	2973	52.83
4	A'	2976	2934	48.96
5	A'	2965	2922	11.24
6	A'	2962	2919	19.91
7	A'	1730	1705	214.37
8	A'	1478	1457	1.45
9	A'	1465	1444	9.01
10	A'	1445	1424	8.16
11	A'	1352	1333	5.31
12	A'	1316	1297	5.12
13	A'	1249	1231	0.06
14	A'	1225	1207	1.78
15	A'	1113	1097	0.62
16	A'	1007	992	3.87
17	A'	982	968	1.39
18	A'	861	848	3.67
19	A'	824	812	0.23
20	A'	732	722	5.37
21	A'	647	638	1.09
22	A'	473	466	0.16
23	A'	401	395	1.34
24	A'	299	295	0.13
25	A'	80	79	3.00
26	A"	3057	3013	28.65
27	A"	3019	2976	41.38
28	A"	2974	2932	24.20
29	A"	2958	2916	3.60
30	A"	1464	1442	4.72
31	A"	1435	1414	7.29
32	A"	1351	1332	0.38
33	A"	1341	1322	5.09
34	A"	1304	1285	11.34
35	A"	1268	1249	1.61
36	A"	1215	1197	25.94
37	A"	1105	1089	23.80
38	A"	1061	1045	0.40
39	A"	1041	1026	10.62
40	A"	901	888	2.26
41	A"	880	867	3.30
42	A"	745	734	6.71
43	A"	486	479	7.47
44	A"	408	402	1.85
45	A"	167	165	0.69

Unscaled Zero Point Vibrational Energy (zpe) 32427.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 31960.6 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 B97D3/TZVP

A	B	C
0.13955	0.08285	0.05817

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	1.080	0.000
C2	0.168	0.509	1.282
C3	0.168	0.509	-1.282
C4	0.168	-1.034	1.264
C5	0.168	-1.034	-1.264
C6	0.840	-1.581	0.000
O7	-1.308	1.917	0.000
H8	-0.386	0.911	2.136
H9	1.208	0.863	1.354
H10	-0.386	0.911	-2.136
H11	1.208	0.863	-1.354
H12	-0.871	-1.390	1.306
H13	0.667	-1.412	2.164
H14	-0.871	-1.390	-1.306
H15	0.667	-1.412	-2.164
H16	0.805	-2.678	0.000
H17	1.903	-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		1.5227	1.5227	2.5330	2.5330	2.9457	1.2183	2.1428	2.1305	2.1428	2.1305	2.8298	3.4762	2.8298	3.4762	3.9533	3.3268
C2	1.5227		2.5638	1.5430	2.9771	2.5424	2.4093	1.0939	1.1011	3.4854	2.8553	2.1647	2.1722	3.3738	3.9770	3.4934	2.8144
C3	1.5227	2.5638		2.9771	1.5430	2.5424	2.4093	3.4854	2.8553	1.0939	1.1011	3.3738	3.9770	2.1647	2.1722	3.4934	2.8144
C4	2.5330	1.5430	2.9771		2.5282	1.5327	3.5334	2.2018	2.1653	3.9557	3.3959	1.0989	1.0967	2.7949	3.4852	2.1693	2.1631
C5	2.5330	2.9771	1.5430	2.5282		1.5327	3.5334	3.9557	3.3959	2.2018	2.1653	2.7949	3.4852	1.0989	1.0967	2.1693	2.1631
C6	2.9457	2.5424	2.5424	1.5327	1.5327		4.1052	3.5033	2.8181	3.5033	2.8181	2.1609	2.1778	2.1609	2.1778	1.0971	1.1001
O7	1.2183	2.4093	2.4093	3.5334	3.5334	4.1052		2.5349	3.0455	2.5349	3.0455	3.5824	4.4351	3.5824	4.4351	5.0574	4.5444
H8	2.1428	1.0939	3.4854	2.2018	3.9557	3.5033	2.5349		1.7757	4.2716	3.8362	2.4937	2.5505	4.1684	4.9995	4.3424	3.8314
H9	2.1305	1.1011	2.8553	2.1653	3.3959	2.8181	3.0455	1.7757		3.8362	2.7071	3.0661	2.4750	4.0585	4.2242	3.8120	2.6432
H10	2.1428	3.4854	1.0939	3.9557	2.2018	3.5033	2.5349	4.2716	3.8362		1.7757	4.1684	4.9995	2.4937	2.5505	4.3424	3.8314
H11	2.1305	2.8553	1.1011	3.3959	2.1653	2.8181	3.0455	3.8362	2.7071	1.7757		4.0585	4.2242	3.0661	2.4750	3.8120	2.6432
H12	2.8298	2.1647	3.3738	1.0989	2.7949	2.1609	3.5824	2.4937	3.0661	4.1684	4.0585		1.7616	2.6120	3.7960	2.4843	3.0675
H13	3.4762	2.1722	3.9770	1.0967	3.4852	2.1778	4.4351	2.5505	2.4750	4.9995	4.2242	1.7616		3.7960	4.3287	2.5110	2.4949
H14	2.8298	3.3738	2.1647	2.7949	1.0989	2.1609	3.5824	4.1684	4.0585	2.4937	3.0661	2.6120	3.7960		1.7616	2.4843	3.0675
H15	3.4762	3.9770	2.1722	3.4852	1.0967	2.1778	4.4351	4.9995	4.2242	2.5505	2.4750	3.7960	4.3287	1.7616		2.5110	2.4949
H16	3.9533	3.4934	3.4934	2.1693	2.1693	1.0971	5.0574	4.3424	3.8120	4.3424	3.8120	2.4843	2.5110	2.4843	2.5110		1.7633
H17	3.3268	2.8144	2.8144	2.1631	2.1631	1.1001	4.5444	3.8314	2.6432	3.8314	2.6432	3.0675	2.4949	3.0675	2.4949	1.7633

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.428	C1	C2	H8	108.853
C1	C2	H9	107.499	C1	C3	C5	111.428
C1	C3	H10	108.853	C1	C3	H11	107.499
C2	C1	C3	114.680	C2	C1	O7	122.658
C2	C4	C6	111.503	C2	C4	H12	108.882
C2	C4	H13	109.591	C3	C1	O7	122.658
C3	C5	C6	111.503	C3	C5	H14	108.882
C3	C5	H15	109.591	C4	C2	H8	112.109
C4	C2	H9	108.800	C4	C6	C5	111.127
C4	C6	H16	110.048	C4	C6	H17	109.389
C5	C3	H10	112.109	C5	C3	H11	108.800
C5	C6	H16	110.048	C5	C6	H17	109.389
C6	C4	H12	109.282	C6	C4	H13	110.743
C6	C5	H14	109.282	C6	C5	H15	110.743
H8	C2	H9	107.989	H10	C3	H11	107.989
H12	C4	H13	106.705	H14	C5	H15	106.705
H16	C6	H17	106.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.049
2	C	-0.163
3	C	-0.163
4	C	-0.195
5	C	-0.195
6	C	-0.222
7	O	-0.238
8	H	0.129
9	H	0.105
10	H	0.129
11	H	0.105
12	H	0.101
13	H	0.121
14	H	0.101
15	H	0.121
16	H	0.121
17	H	0.095

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

	x	y	z	Total
	2.217	-2.439	0.000	3.296
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.965	5.038	0.000
y	5.038	-48.723	0.000
z	0.000	0.000	-41.795

Traceless
	x	y	z
x	-0.706	5.038	0.000
y	5.038	-4.843	0.000
z	0.000	0.000	5.549

Polar
3z²-r²	11.098
x²-y²	2.758
xy	5.038
xz	0.000
yz	0.000

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

	x	y	z
x	9.770	-1.264	0.000
y	-1.264	11.075	0.000
z	0.000	0.000	10.900

<r²> (average value of r²) Å²

<r²>	209.641
(<r²>)^1/2	14.479

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)