CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-309.886481
Energy at 298.15K	-309.898652
Nuclear repulsion energy	310.431472

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2991	13.35
2	A'	3079	2961	44.77
3	A'	3072	2954	42.70
4	A'	3031	2914	42.96
5	A'	3019	2903	10.16
6	A'	3015	2900	13.49
7	A'	1805	1736	214.91
8	A'	1498	1440	1.68
9	A'	1484	1427	9.55
10	A'	1461	1405	8.90
11	A'	1375	1322	2.72
12	A'	1340	1289	4.40
13	A'	1273	1224	0.18
14	A'	1244	1196	1.21
15	A'	1134	1090	0.35
16	A'	1032	992	3.23
17	A'	1004	966	1.04
18	A'	872	838	4.05
19	A'	851	818	0.33
20	A'	755	726	4.08
21	A'	658	633	1.69
22	A'	472	454	0.30
23	A'	402	386	1.34
24	A'	301	289	0.18
25	A'	89	86	3.14
26	A"	3109	2990	19.94
27	A"	3074	2956	33.31
28	A"	3029	2913	18.09
29	A"	3013	2897	2.12
30	A"	1484	1427	6.29
31	A"	1453	1397	9.19
32	A"	1377	1324	2.16
33	A"	1365	1313	6.44
34	A"	1335	1284	16.20
35	A"	1287	1238	1.43
36	A"	1240	1192	24.57
37	A"	1139	1095	18.82
38	A"	1089	1047	1.62
39	A"	1059	1018	5.73
40	A"	921	885	6.96
41	A"	900	865	0.60
42	A"	756	727	5.00
43	A"	492	473	9.50
44	A"	414	398	2.41
45	A"	173	167	0.76

Unscaled Zero Point Vibrational Energy (zpe) 33041.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 31772.2 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 B3PW91/cc-pVTZ

A	B	C
0.14155	0.08351	0.05846

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	1.079	0.000
C2	0.155	0.497	1.278
C3	0.155	0.497	-1.278
C4	0.155	-1.036	1.258
C5	0.155	-1.036	-1.258
C6	0.822	-1.582	0.000
O7	-1.249	1.948	0.000
H8	-0.408	0.899	2.120
H9	1.189	0.853	1.369
H10	-0.408	0.899	-2.120
H11	1.189	0.853	-1.369
H12	-0.878	-1.394	1.305
H13	0.654	-1.414	2.154
H14	-0.878	-1.394	-1.305
H15	0.654	-1.414	-2.154
H16	0.785	-2.674	0.000
H17	1.883	-1.307	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5134	1.5134	2.5251	2.5251	2.9318	1.2088	2.1273	2.1160	2.1273	2.1160	2.8355	3.4620	2.8355	3.4620	3.9385	3.3080
C2	1.5134		2.5556	1.5329	2.9632	2.5292	2.3900	1.0898	1.0972	3.4672	2.8634	2.1550	2.1605	3.3634	3.9593	3.4759	2.8050
C3	1.5134	2.5556		2.9632	1.5329	2.5292	2.3900	3.4672	2.8634	1.0898	1.0972	3.3634	3.9593	2.1550	2.1605	3.4759	2.8050
C4	2.5251	1.5329	2.9632		2.5164	1.5247	3.5300	2.1919	2.1561	3.9335	3.3965	1.0949	1.0925	2.7866	3.4688	2.1591	2.1540
C5	2.5251	2.9632	1.5329	2.5164		1.5247	3.5300	3.9335	3.3965	2.1919	2.1561	2.7866	3.4688	1.0949	1.0925	2.1591	2.1540
C6	2.9318	2.5292	2.5292	1.5247	1.5247		4.0925	3.4871	2.8169	3.4871	2.8169	2.1512	2.1667	2.1512	2.1667	1.0928	1.0960
O7	1.2088	2.3900	2.3900	3.5300	3.5300	4.0925		2.5102	3.0031	2.5102	3.0031	3.6069	4.4233	3.6069	4.4233	5.0498	4.5168
H8	2.1273	1.0898	3.4672	2.1919	3.9335	3.4871	2.5102		1.7653	4.2393	3.8367	2.4789	2.5457	4.1481	4.9740	4.3223	3.8215
H9	2.1160	1.0972	2.8634	2.1561	3.3965	2.8169	3.0031	1.7653		3.8367	2.7372	3.0540	2.4582	4.0582	4.2229	3.8045	2.6489
H10	2.1273	3.4672	1.0898	3.9335	2.1919	3.4871	2.5102	4.2393	3.8367		1.7653	4.1481	4.9740	2.4789	2.5457	4.3223	3.8215
H11	2.1160	2.8634	1.0972	3.3965	2.1561	2.8169	3.0031	3.8367	2.7372	1.7653		4.0582	4.2229	3.0540	2.4582	3.8045	2.6489
H12	2.8355	2.1550	3.3634	1.0949	2.7866	2.1512	3.6069	2.4789	3.0540	4.1481	4.0582		1.7518	2.6094	3.7826	2.4711	3.0550
H13	3.4620	2.1605	3.9593	1.0925	3.4688	2.1667	4.4233	2.5457	2.4582	4.9740	4.2229	1.7518		3.7826	4.3074	2.4984	2.4819
H14	2.8355	3.3634	2.1550	2.7866	1.0949	2.1512	3.6069	4.1481	4.0582	2.4789	3.0540	2.6094	3.7826		1.7518	2.4711	3.0550
H15	3.4620	3.9593	2.1605	3.4688	1.0925	2.1667	4.4233	4.9740	4.2229	2.5457	2.4582	3.7826	4.3074	1.7518		2.4984	2.4819
H16	3.9385	3.4759	3.4759	2.1591	2.1591	1.0928	5.0498	4.3223	3.8045	4.3223	3.8045	2.4711	2.4984	2.4711	2.4984		1.7536
H17	3.3080	2.8050	2.8050	2.1540	2.1540	1.0960	4.5168	3.8215	2.6489	3.8215	2.6489	3.0550	2.4819	3.0550	2.4819	1.7536

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.971	C1	C2	H8	108.509
C1	C2	H9	107.226	C1	C3	C5	111.971
C1	C3	H10	108.509	C1	C3	H11	107.226
C2	C1	C3	115.199	C2	C1	O7	122.401
C2	C4	C6	111.619	C2	C4	H12	109.048
C2	C4	H13	109.617	C3	C1	O7	122.401
C3	C5	C6	111.619	C3	C5	H14	109.048
C3	C5	H15	109.617	C4	C2	H8	112.284
C4	C2	H9	108.998	C4	C6	C5	111.214
C4	C6	H16	110.054	C4	C6	H17	109.461
C5	C3	H10	112.284	C5	C3	H11	108.998
C5	C6	H16	110.054	C5	C6	H17	109.461
C6	C4	H12	109.307	C6	C4	H13	110.677
C6	C5	H14	109.307	C6	C5	H15	110.677
H8	C2	H9	107.639	H10	C3	H11	107.639
H12	C4	H13	106.424	H14	C5	H15	106.424
H16	C6	H17	106.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.205
2	C	-0.170
3	C	-0.170
4	C	-0.168
5	C	-0.168
6	C	-0.169
7	O	-0.278
8	H	0.098
9	H	0.092
10	H	0.098
11	H	0.092
12	H	0.089
13	H	0.093
14	H	0.089
15	H	0.093
16	H	0.094
17	H	0.080

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

	x	y	z	Total
	2.094	-2.451	0.000	3.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.085	4.817	0.000
y	4.817	-48.443	0.000
z	0.000	0.000	-41.340

Traceless
	x	y	z
x	-0.193	4.817	0.000
y	4.817	-5.230	0.000
z	0.000	0.000	5.424

Polar
3z²-r²	10.847
x²-y²	3.358
xy	4.817
xz	0.000
yz	0.000

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

	x	y	z
x	9.349	-1.132	0.000
y	-1.132	10.753	0.000
z	0.000	0.000	10.622

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)