CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-309.806806
Energy at 298.15K	-309.818837
HF Energy	-309.806806
Nuclear repulsion energy	309.182047

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3012	19.29
2	A'	3020	2978	61.57
3	A'	3013	2971	53.66
4	A'	2974	2932	50.51
5	A'	2962	2920	11.06
6	A'	2958	2917	18.08
7	A'	1734	1710	201.00
8	A'	1475	1455	1.26
9	A'	1462	1442	7.68
10	A'	1441	1421	6.74
11	A'	1349	1330	4.90
12	A'	1311	1292	5.04
13	A'	1244	1226	0.05
14	A'	1220	1203	1.70
15	A'	1111	1096	0.70
16	A'	1005	991	3.62
17	A'	981	968	1.24
18	A'	859	847	3.41
19	A'	823	812	0.22
20	A'	732	721	5.25
21	A'	647	638	1.10
22	A'	471	464	0.17
23	A'	399	393	1.21
24	A'	296	292	0.14
25	A'	80	79	2.68
26	A"	3053	3010	29.28
27	A"	3015	2973	41.62
28	A"	2971	2930	22.97
29	A"	2955	2914	3.97
30	A"	1461	1441	3.82
31	A"	1432	1412	6.67
32	A"	1346	1328	0.28
33	A"	1339	1320	5.86
34	A"	1299	1281	11.65
35	A"	1264	1246	1.20
36	A"	1211	1194	25.81
37	A"	1100	1085	22.65
38	A"	1059	1044	0.29
39	A"	1037	1023	9.56
40	A"	899	887	2.36
41	A"	878	866	3.40
42	A"	744	733	6.96
43	A"	482	475	8.23
44	A"	409	403	1.94
45	A"	165	163	0.70

Unscaled Zero Point Vibrational Energy (zpe) 32369.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 31916.7 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/cc-pVTZ

A	B	C
0.13965	0.08305	0.05831

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	1.079	0.000
C2	0.168	0.510	1.281
C3	0.168	0.510	-1.281
C4	0.168	-1.032	1.264
C5	0.168	-1.032	-1.264
C6	0.840	-1.579	0.000
O7	-1.312	1.910	0.000
H8	-0.384	0.912	2.133
H9	1.208	0.863	1.352
H10	-0.384	0.912	-2.133
H11	1.208	0.863	-1.352
H12	-0.869	-1.388	1.306
H13	0.667	-1.411	2.163
H14	-0.869	-1.388	-1.306
H15	0.667	-1.411	-2.163
H16	0.807	-2.674	0.000
H17	1.902	-1.295	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5217	1.5217	2.5309	2.5309	2.9428	1.2166	2.1401	2.1295	2.1401	2.1295	2.8269	3.4736	2.8269	3.4736	3.9498	3.3226
C2	1.5217		2.5621	1.5420	2.9754	2.5403	2.4070	1.0927	1.1000	3.4821	2.8528	2.1630	2.1711	3.3718	3.9744	3.4907	2.8108
C3	1.5217	2.5621		2.9754	1.5420	2.5403	2.4070	3.4821	2.8528	1.0927	1.1000	3.3718	3.9744	2.1630	2.1711	3.4907	2.8108
C4	2.5309	1.5420	2.9754		2.5273	1.5318	3.5280	2.2006	2.1633	3.9529	3.3933	1.0979	1.0956	2.7938	3.4831	2.1680	2.1609
C5	2.5309	2.9754	1.5420	2.5273		1.5318	3.5280	3.9529	3.3933	2.2006	2.1633	2.7938	3.4831	1.0979	1.0956	2.1680	2.1609
C6	2.9428	2.5403	2.5403	1.5318	1.5318		4.0992	3.5006	2.8152	3.5006	2.8152	2.1594	2.1761	2.1594	2.1761	1.0959	1.0990
O7	1.2166	2.4070	2.4070	3.5280	3.5280	4.0992		2.5311	3.0451	2.5311	3.0451	3.5749	4.4298	3.5749	4.4298	5.0504	4.5384
H8	2.1401	1.0927	3.4821	2.2006	3.9529	3.5006	2.5311		1.7741	4.2664	3.8321	2.4921	2.5500	4.1656	4.9957	4.3395	3.8271
H9	2.1295	1.1000	2.8528	2.1633	3.3933	2.8152	3.0451	1.7741		3.8321	2.7043	3.0631	2.4735	4.0553	4.2208	3.8078	2.6391
H10	2.1401	3.4821	1.0927	3.9529	2.2006	3.5006	2.5311	4.2664	3.8321		1.7741	4.1656	4.9957	2.4921	2.5500	4.3395	3.8271
H11	2.1295	2.8528	1.1000	3.3933	2.1633	2.8152	3.0451	3.8321	2.7043	1.7741		4.0553	4.2208	3.0631	2.4735	3.8078	2.6391
H12	2.8269	2.1630	3.3718	1.0979	2.7938	2.1594	3.5749	2.4921	3.0631	4.1656	4.0553		1.7595	2.6115	3.7937	2.4838	3.0646
H13	3.4736	2.1711	3.9744	1.0956	3.4831	2.1761	4.4298	2.5500	2.4735	4.9957	4.2208	1.7595		3.7937	4.3254	2.5086	2.4929
H14	2.8269	3.3718	2.1630	2.7938	1.0979	2.1594	3.5749	4.1656	4.0553	2.4921	3.0631	2.6115	3.7937		1.7595	2.4838	3.0646
H15	3.4736	3.9744	2.1711	3.4831	1.0956	2.1761	4.4298	4.9957	4.2208	2.5500	2.4735	3.7937	4.3254	1.7595		2.5086	2.4929
H16	3.9498	3.4907	3.4907	2.1680	2.1680	1.0959	5.0504	4.3395	3.8078	4.3395	3.8078	2.4838	2.5086	2.4838	2.5086		1.7610
H17	3.3226	2.8108	2.8108	2.1609	2.1609	1.0990	4.5384	3.8271	2.6391	3.8271	2.6391	3.0646	2.4929	3.0646	2.4929	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	112.773	C1	C2	H8	108.586
C1	C2	H9	106.990	C1	C3	C5	112.773
C1	C3	H10	108.586	C1	C3	H11	106.990
C2	C1	C3	115.479	C2	C1	O7	122.259
C2	C4	C6	112.054	C2	C4	H12	108.882
C2	C4	H13	109.788	C3	C1	O7	122.259
C3	C5	C6	112.054	C3	C5	H14	108.882
C3	C5	H15	109.788	C4	C2	H8	111.947
C4	C2	H9	109.157	C4	C6	C5	111.154
C4	C6	H16	110.164	C4	C6	H17	109.330
C5	C3	H10	111.947	C5	C3	H11	109.157
C5	C6	H16	110.164	C5	C6	H17	109.330
C6	C4	H12	109.090	C6	C4	H13	110.493
C6	C5	H14	109.090	C6	C5	H15	110.493
H8	C2	H9	107.117	H10	C3	H11	107.117
H12	C4	H13	106.355	H14	C5	H15	106.355
H16	C6	H17	106.585

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.185
2	C	-0.124
3	C	-0.124
4	C	-0.131
5	C	-0.131
6	C	-0.124
7	O	-0.266
8	H	0.077
9	H	0.069
10	H	0.077
11	H	0.069
12	H	0.069
13	H	0.076
14	H	0.069
15	H	0.076
16	H	0.076
17	H	0.057

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

	x	y	z	Total
	2.118	-2.325	0.000	3.145
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.653	4.777	0.000
y	4.777	-48.273	0.000
z	0.000	0.000	-41.808

Traceless
	x	y	z
x	-0.612	4.777	0.000
y	4.777	-4.543	0.000
z	0.000	0.000	5.155

Polar
3z²-r²	10.310
x²-y²	2.620
xy	4.777
xz	0.000
yz	0.000

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

	x	y	z
x	9.697	-1.210	0.000
y	-1.210	11.065	0.000
z	0.000	0.000	11.058

<r²> (average value of r²) Å²

<r²>	209.127
(<r²>)^1/2	14.461

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B97D3/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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)