CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-309.555902
Energy at 298.15K	-309.567869
Nuclear repulsion energy	308.057191

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3006	20.06
2	A'	3007	2976	57.84
3	A'	3001	2970	49.35
4	A'	2960	2929	49.53
5	A'	2946	2915	15.83
6	A'	2945	2914	15.08
7	A'	1743	1724	191.01
8	A'	1465	1450	2.40
9	A'	1452	1437	12.25
10	A'	1430	1415	9.87
11	A'	1335	1321	3.91
12	A'	1304	1290	4.81
13	A'	1240	1227	0.10
14	A'	1217	1204	1.66
15	A'	1100	1089	0.58
16	A'	1005	995	3.90
17	A'	976	965	1.13
18	A'	849	840	4.95
19	A'	830	821	0.41
20	A'	732	724	4.42
21	A'	639	633	1.41
22	A'	463	458	0.18
23	A'	393	389	1.04
24	A'	297	294	0.08
25	A'	87	86	2.14
26	A"	3037	3005	25.97
27	A"	3002	2971	39.80
28	A"	2958	2927	22.18
29	A"	2940	2909	3.23
30	A"	1450	1435	6.95
31	A"	1420	1405	9.81
32	A"	1339	1325	0.95
33	A"	1324	1310	5.09
34	A"	1294	1281	17.66
35	A"	1257	1244	0.67
36	A"	1202	1189	22.69
37	A"	1103	1092	23.39
38	A"	1062	1051	2.04
39	A"	1034	1023	9.10
40	A"	897	888	8.13
41	A"	876	867	0.36
42	A"	733	726	6.09
43	A"	477	472	7.94
44	A"	400	396	2.47
45	A"	169	167	0.66

Unscaled Zero Point Vibrational Energy (zpe) 32212.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 31877.2 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 PBEPBE/6-311G*

A	B	C
0.13947	0.08221	0.05765

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.415	1.088	0.000
C2	0.160	0.501	1.286
C3	0.160	0.501	-1.286
C4	0.160	-1.042	1.266
C5	0.160	-1.042	-1.266
C6	0.831	-1.591	0.000
O7	-1.273	1.956	0.000
H8	-0.405	0.908	2.137
H9	1.204	0.858	1.380
H10	-0.405	0.908	-2.137
H11	1.204	0.858	-1.380
H12	-0.884	-1.403	1.312
H13	0.660	-1.426	2.171
H14	-0.884	-1.403	-1.312
H15	0.660	-1.426	-2.171
H16	0.796	-2.693	0.000
H17	1.902	-1.314	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5259	1.5259	2.5439	2.5439	2.9545	1.2202	2.1442	2.1394	2.1442	2.1394	2.8546	3.4912	2.8546	3.4912	3.9707	3.3370
C2	1.5259		2.5710	1.5430	2.9816	2.5449	2.4131	1.1000	1.1075	3.4924	2.8846	2.1711	2.1783	3.3856	3.9884	3.5012	2.8246
C3	1.5259	2.5710		2.9816	1.5430	2.5449	2.4131	3.4924	2.8846	1.1000	1.1075	3.3856	3.9884	2.1711	2.1783	3.5012	2.8246
C4	2.5439	1.5430	2.9816		2.5316	1.5340	3.5556	2.2095	2.1711	3.9623	3.4204	1.1052	1.1027	2.8047	3.4939	2.1756	2.1703
C5	2.5439	2.9816	1.5430	2.5316		1.5340	3.5556	3.9623	3.4204	2.2095	2.1711	2.8047	3.4939	1.1052	1.1027	2.1756	2.1703
C6	2.9545	2.5449	2.5449	1.5340	1.5340		4.1234	3.5126	2.8354	3.5126	2.8354	2.1671	2.1837	2.1671	2.1837	1.1030	1.1064
O7	1.2202	2.4131	2.4131	3.5556	3.5556	4.1234		2.5328	3.0404	2.5328	3.0404	3.6269	4.4590	3.6269	4.4590	5.0885	4.5571
H8	2.1442	1.1000	3.4924	2.2095	3.9623	3.5126	2.5328		1.7792	4.2732	3.8674	2.5000	2.5659	4.1793	5.0136	4.3565	3.8503
H9	2.1394	1.1075	2.8846	2.1711	3.4204	2.8354	3.0404	1.7792		3.8674	2.7593	3.0781	2.4776	4.0887	4.2565	3.8317	2.6657
H10	2.1442	3.4924	1.1000	3.9623	2.2095	3.5126	2.5328	4.2732	3.8674		1.7792	4.1793	5.0136	2.5000	2.5659	4.3565	3.8503
H11	2.1394	2.8846	1.1075	3.4204	2.1711	2.8354	3.0404	3.8674	2.7593	1.7792		4.0887	4.2565	3.0781	2.4776	3.8317	2.6657
H12	2.8546	2.1711	3.3856	1.1052	2.8047	2.1671	3.6269	2.5000	3.0781	4.1793	4.0887		1.7662	2.6248	3.8099	2.4917	3.0804
H13	3.4912	2.1783	3.9884	1.1027	3.4939	2.1837	4.4590	2.5659	2.4776	5.0136	4.2565	1.7662		3.8099	4.3415	2.5173	2.5035
H14	2.8546	3.3856	2.1711	2.8047	1.1052	2.1671	3.6269	4.1793	4.0887	2.5000	3.0781	2.6248	3.8099		1.7662	2.4917	3.0804
H15	3.4912	3.9884	2.1783	3.4939	1.1027	2.1837	4.4590	5.0136	4.2565	2.5659	2.4776	3.8099	4.3415	1.7662		2.5173	2.5035
H16	3.9707	3.5012	3.5012	2.1756	2.1756	1.1030	5.0885	4.3565	3.8317	4.3565	3.8317	2.4917	2.5173	2.4917	2.5173		1.7682
H17	3.3370	2.8246	2.8246	2.1703	2.1703	1.1064	4.5571	3.8503	2.6657	3.8503	2.6657	3.0804	2.5035	3.0804	2.5035	1.7682

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.981	C1	C2	H8	108.396
C1	C2	H9	107.605	C1	C3	C5	111.981
C1	C3	H10	108.396	C1	C3	H11	107.605
C2	C1	C3	114.808	C2	C1	O7	122.596
C2	C4	C6	111.603	C2	C4	H12	109.023
C2	C4	H13	109.724	C3	C1	O7	122.596
C3	C5	C6	111.603	C3	C5	H14	109.023
C3	C5	H15	109.724	C4	C2	H8	112.355
C4	C2	H9	108.889	C4	C6	C5	111.211
C4	C6	H16	110.105	C4	C6	H17	109.492
C5	C3	H10	112.355	C5	C3	H11	108.889
C5	C6	H16	110.105	C5	C6	H17	109.492
C6	C4	H12	109.322	C6	C4	H13	110.761
C6	C5	H14	109.322	C6	C5	H15	110.761
H8	C2	H9	107.407	H10	C3	H11	107.407
H12	C4	H13	106.249	H14	C5	H15	106.249
H16	C6	H17	106.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.317
2	C	-0.502
3	C	-0.502
4	C	-0.429
5	C	-0.429
6	C	-0.426
7	O	-0.266
8	H	0.235
9	H	0.225
10	H	0.235
11	H	0.225
12	H	0.220
13	H	0.223
14	H	0.220
15	H	0.223
16	H	0.222
17	H	0.208

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

	x	y	z	Total
	1.974	-2.265	0.000	3.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.537	4.510	0.000
y	4.510	-48.544	0.000
z	0.000	0.000	-42.127

Traceless
	x	y	z
x	-0.202	4.510	0.000
y	4.510	-4.712	0.000
z	0.000	0.000	4.914

Polar
3z²-r²	9.828
x²-y²	3.007
xy	4.510
xz	0.000
yz	0.000

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

	x	y	z
x	9.279	-1.146	0.000
y	-1.146	10.575	0.000
z	0.000	0.000	10.610

<r²> (average value of r²) Å²

<r²>	210.916
(<r²>)^1/2	14.523

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)