CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-309.486675
Energy at 298.15K	-309.498651
HF Energy	-309.486675
Nuclear repulsion energy	307.512536

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3005	15.62
2	A'	3025	2975	47.54
3	A'	3018	2968	41.15
4	A'	2974	2925	39.76
5	A'	2959	2911	17.81
6	A'	2958	2909	12.36
7	A'	1760	1731	169.85
8	A'	1483	1459	1.34
9	A'	1467	1443	9.78
10	A'	1445	1421	7.73
11	A'	1347	1324	7.29
12	A'	1312	1290	3.42
13	A'	1243	1222	0.03
14	A'	1221	1201	0.54
15	A'	1105	1087	0.51
16	A'	1009	993	3.12
17	A'	981	965	0.78
18	A'	854	840	4.71
19	A'	835	821	0.17
20	A'	737	725	3.88
21	A'	640	629	1.46
22	A'	465	457	0.20
23	A'	395	388	1.08
24	A'	301	296	0.15
25	A'	90	88	1.94
26	A"	3054	3004	20.67
27	A"	3020	2970	33.33
28	A"	2972	2923	22.04
29	A"	2952	2903	1.93
30	A"	1468	1444	4.84
31	A"	1437	1413	6.67
32	A"	1350	1328	0.57
33	A"	1333	1311	8.94
34	A"	1303	1281	14.40
35	A"	1261	1240	0.15
36	A"	1207	1187	28.58
37	A"	1108	1090	22.50
38	A"	1067	1049	2.01
39	A"	1038	1021	7.12
40	A"	902	887	6.36
41	A"	882	868	0.41
42	A"	741	729	5.39
43	A"	475	468	7.79
44	A"	401	394	2.56
45	A"	178	175	0.85

Unscaled Zero Point Vibrational Energy (zpe) 32412.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 31877.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.13916	0.08187	0.05744

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.416	1.095	0.000
C2	0.159	0.500	1.289
C3	0.159	0.500	-1.289
C4	0.159	-1.047	1.269
C5	0.159	-1.047	-1.269
C6	0.832	-1.597	0.000
O7	-1.268	1.971	0.000
H8	-0.411	0.903	2.141
H9	1.204	0.855	1.385
H10	-0.411	0.903	-2.141
H11	1.204	0.855	-1.385
H12	-0.886	-1.408	1.312
H13	0.662	-1.432	2.173
H14	-0.886	-1.408	-1.312
H15	0.662	-1.432	-2.173
H16	0.793	-2.701	0.000
H17	1.904	-1.318	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5321	1.5321	2.5550	2.5550	2.9673	1.2216	2.1498	2.1455	2.1498	2.1455	2.8647	3.5028	2.8647	3.5028	3.9834	3.3469
C2	1.5321		2.5786	1.5467	2.9893	2.5518	2.4210	1.1016	1.1083	3.5009	2.8936	2.1751	2.1829	3.3909	3.9965	3.5080	2.8301
C3	1.5321	2.5786		2.9893	1.5467	2.5518	2.4210	3.5009	2.8936	1.1016	1.1083	3.3909	3.9965	2.1751	2.1829	3.5080	2.8301
C4	2.5550	1.5467	2.9893		2.5376	1.5381	3.5709	2.2111	2.1733	3.9694	3.4284	1.1061	1.1043	2.8077	3.4997	2.1786	2.1742
C5	2.5550	2.9893	1.5467	2.5376		1.5381	3.5709	3.9694	3.4284	2.2111	2.1733	2.8077	3.4997	1.1061	1.1043	2.1786	2.1742
C6	2.9673	2.5518	2.5518	1.5381	1.5381		4.1398	3.5187	2.8406	3.5187	2.8406	2.1700	2.1859	2.1700	2.1859	1.1043	1.1073
O7	1.2216	2.4210	2.4210	3.5709	3.5709	4.1398		2.5414	3.0456	2.5414	3.0456	3.6447	4.4749	3.6447	4.4749	5.1056	4.5685
H8	2.1498	1.1016	3.5009	2.2111	3.9694	3.5187	2.5414		1.7842	4.2825	3.8793	2.5008	2.5700	4.1825	5.0217	4.3614	3.8568
H9	2.1455	1.1083	2.8936	2.1733	3.4284	2.8406	3.0456	1.7842		3.8793	2.7707	3.0812	2.4783	4.0946	4.2643	3.8379	2.6698
H10	2.1498	3.5009	1.1016	3.9694	2.2111	3.5187	2.5414	4.2825	3.8793		1.7842	4.1825	5.0217	2.5008	2.5700	4.3614	3.8568
H11	2.1455	2.8936	1.1083	3.4284	2.1733	2.8406	3.0456	3.8793	2.7707	1.7842		4.0946	4.2643	3.0812	2.4783	3.8379	2.6698
H12	2.8647	2.1751	3.3909	1.1061	2.8077	2.1700	3.6447	2.5008	3.0812	4.1825	4.0946		1.7716	2.6244	3.8138	2.4921	3.0839
H13	3.5028	2.1829	3.9965	1.1043	3.4997	2.1859	4.4749	2.5700	2.4783	5.0217	4.2643	1.7716		3.8138	4.3461	2.5198	2.5051
H14	2.8647	3.3909	2.1751	2.8077	1.1061	2.1700	3.6447	4.1825	4.0946	2.5008	3.0812	2.6244	3.8138		1.7716	2.4921	3.0839
H15	3.5028	3.9965	2.1829	3.4997	1.1043	2.1859	4.4749	5.0217	4.2643	2.5700	2.4783	3.8138	4.3461	1.7716		2.5198	2.5051
H16	3.9834	3.5080	3.5080	2.1786	2.1786	1.1043	5.1056	4.3614	3.8379	4.3614	3.8379	2.4921	2.5198	2.4921	2.5198		1.7738
H17	3.3469	2.8301	2.8301	2.1742	2.1742	1.1073	4.5685	3.8568	2.6698	3.8568	2.6698	3.0839	2.5051	3.0839	2.5051	1.7738

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.167	C1	C2	H8	108.323
C1	C2	H9	107.612	C1	C3	C5	112.167
C1	C3	H10	108.323	C1	C3	H11	107.612
C2	C1	C3	114.605	C2	C1	O7	122.697
C2	C4	C6	111.627	C2	C4	H12	109.019
C2	C4	H13	109.729	C3	C1	O7	122.697
C3	C5	C6	111.627	C3	C5	H14	109.019
C3	C5	H15	109.729	C4	C2	H8	112.116
C4	C2	H9	108.754	C4	C6	C5	111.159
C4	C6	H16	109.989	C4	C6	H17	109.472
C5	C3	H10	112.116	C5	C3	H11	108.754
C5	C6	H16	109.989	C5	C6	H17	109.472
C6	C4	H12	109.210	C6	C4	H13	110.566
C6	C5	H14	109.210	C6	C5	H15	110.566
H8	C2	H9	107.677	H10	C3	H11	107.677
H12	C4	H13	106.545	H14	C5	H15	106.545
H16	C6	H17	106.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.431
2	C	-0.373
3	C	-0.373
4	C	-0.299
5	C	-0.299
6	C	-0.292
7	O	-0.415
8	H	0.175
9	H	0.167
10	H	0.175
11	H	0.167
12	H	0.160
13	H	0.157
14	H	0.160
15	H	0.157
16	H	0.156
17	H	0.147

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

	x	y	z	Total
	1.958	-2.246	0.000	2.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.684	4.458	0.001
y	4.458	-47.597	-0.003
z	0.001	-0.003	-41.204

Traceless
	x	y	z
x	-0.284	4.458	0.001
y	4.458	-4.653	-0.003
z	0.001	-0.003	4.937

Polar
3z²-r²	9.873
x²-y²	2.913
xy	4.458
xz	0.001
yz	-0.003

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

	x	y	z
x	8.726	-1.164	-0.000
y	-1.164	9.911	0.001
z	-0.000	0.001	9.785

<r²> (average value of r²) Å²

<r²>	210.942
(<r²>)^1/2	14.524

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)