CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-309.486654
Energy at 298.15K	-309.498601
Nuclear repulsion energy	307.505430

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3011	15.67
2	A'	3024	2981	48.24
3	A'	3017	2974	40.97
4	A'	2974	2931	39.31
5	A'	2960	2917	17.93
6	A'	2957	2915	12.20
7	A'	1760	1735	169.93
8	A'	1481	1459	1.09
9	A'	1466	1445	9.66
10	A'	1444	1424	8.08
11	A'	1346	1327	7.16
12	A'	1311	1292	3.42
13	A'	1243	1225	0.03
14	A'	1220	1202	0.55
15	A'	1105	1089	0.49
16	A'	1009	995	3.13
17	A'	980	966	0.74
18	A'	853	841	4.70
19	A'	835	823	0.18
20	A'	736	725	3.83
21	A'	638	629	1.49
22	A'	461	455	0.21
23	A'	393	387	1.11
24	A'	297	293	0.13
25	A'	88	87	1.95
26	A"	3054	3010	20.71
27	A"	3019	2976	33.15
28	A"	2972	2929	22.21
29	A"	2951	2909	1.92
30	A"	1466	1445	4.82
31	A"	1435	1415	6.75
32	A"	1350	1331	0.56
33	A"	1332	1313	9.28
34	A"	1302	1284	14.27
35	A"	1260	1242	0.25
36	A"	1207	1190	28.48
37	A"	1108	1092	22.30
38	A"	1067	1052	2.11
39	A"	1036	1022	7.21
40	A"	902	889	6.47
41	A"	882	869	0.27
42	A"	738	728	5.33
43	A"	474	467	7.93
44	A"	400	394	2.43
45	A"	171	168	0.84

Unscaled Zero Point Vibrational Energy (zpe) 32388.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 31925.1 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/6-31G*

A	B	C
0.13914	0.08187	0.05743

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.416	1.088	0.000
C2	0.159	0.500	1.288
C3	0.159	0.500	-1.288
C4	0.159	-1.045	1.267
C5	0.159	-1.045	-1.267
C6	0.835	-1.592	0.000
O7	-1.274	1.964	0.000
H8	-0.406	0.907	2.142
H9	1.206	0.855	1.378
H10	-0.406	0.907	-2.142
H11	1.206	0.855	-1.378
H12	-0.887	-1.406	1.308
H13	0.659	-1.430	2.174
H14	-0.887	-1.406	-1.308
H15	0.659	-1.430	-2.174
H16	0.805	-2.696	0.000
H17	1.905	-1.305	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5279	1.5279	2.5467	2.5467	2.9568	1.2262	2.1497	2.1413	2.1497	2.1413	2.8552	3.4958	2.8552	3.4958	3.9762	3.3336
C2	1.5279		2.5756	1.5453	2.9858	2.5475	2.4196	1.1022	1.1097	3.4998	2.8864	2.1744	2.1816	3.3859	3.9950	3.5060	2.8223
C3	1.5279	2.5756		2.9858	1.5453	2.5475	2.4196	3.4998	2.8864	1.1022	1.1097	3.3859	3.9950	2.1744	2.1816	3.5060	2.8223
C4	2.5467	1.5453	2.9858		2.5343	1.5364	3.5656	2.2127	2.1728	3.9690	3.4215	1.1072	1.1049	2.8026	3.4989	2.1793	2.1730
C5	2.5467	2.9858	1.5453	2.5343		1.5364	3.5656	3.9690	3.4215	2.2127	2.1728	2.8026	3.4989	1.1072	1.1049	2.1793	2.1730
C6	2.9568	2.5475	2.5475	1.5364	1.5364		4.1336	3.5172	2.8330	3.5172	2.8330	2.1696	2.1875	2.1696	2.1875	1.1052	1.1085
O7	1.2262	2.4196	2.4196	3.5656	3.5656	4.1336		2.5413	3.0462	2.5413	3.0462	3.6357	4.4698	3.6357	4.4698	5.1029	4.5598
H8	2.1497	1.1022	3.4998	2.2127	3.9690	3.5172	2.5413		1.7849	4.2841	3.8723	2.5057	2.5681	4.1814	5.0226	4.3635	3.8501
H9	2.1413	1.1097	2.8864	2.1728	3.4215	2.8330	3.0462	1.7849		3.8723	2.7565	3.0824	2.4809	4.0879	4.2594	3.8309	2.6561
H10	2.1497	3.4998	1.1022	3.9690	2.2127	3.5172	2.5413	4.2841	3.8723		1.7849	4.1814	5.0226	2.5057	2.5681	4.3635	3.8501
H11	2.1413	2.8864	1.1097	3.4215	2.1728	2.8330	3.0462	3.8723	2.7565	1.7849		4.0879	4.2594	3.0824	2.4809	3.8309	2.6561
H12	2.8552	2.1744	3.3859	1.1072	2.8026	2.1696	3.6357	2.5057	3.0824	4.1814	4.0879		1.7722	2.6156	3.8099	2.4972	3.0848
H13	3.4958	2.1816	3.9950	1.1049	3.4989	2.1875	4.4698	2.5681	2.4809	5.0226	4.2594	1.7722		3.8099	4.3489	2.5208	2.5094
H14	2.8552	3.3859	2.1744	2.8026	1.1072	2.1696	3.6357	4.1814	4.0879	2.5057	3.0824	2.6156	3.8099		1.7722	2.4972	3.0848
H15	3.4958	3.9950	2.1816	3.4989	1.1049	2.1875	4.4698	5.0226	4.2594	2.5681	2.4809	3.8099	4.3489	1.7722		2.5208	2.5094
H16	3.9762	3.5060	3.5060	2.1793	2.1793	1.1052	5.1029	4.3635	3.8309	4.3635	3.8309	2.4972	2.5208	2.4972	2.5208		1.7740
H17	3.3336	2.8223	2.8223	2.1730	2.1730	1.1085	4.5598	3.8501	2.6561	3.8501	2.6561	3.0848	2.5094	3.0848	2.5094	1.7740

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.926	C1	C2	H8	108.553
C1	C2	H9	107.495	C1	C3	C5	111.926
C1	C3	H10	108.553	C1	C3	H11	107.495
C2	C1	C3	114.885	C2	C1	O7	122.557
C2	C4	C6	111.515	C2	C4	H12	109.001
C2	C4	H13	109.690	C3	C1	O7	122.557
C3	C5	C6	111.515	C3	C5	H14	109.001
C3	C5	H15	109.690	C4	C2	H8	112.318
C4	C2	H9	108.743	C4	C6	C5	111.129
C4	C6	H16	110.108	C4	C6	H17	109.427
C5	C3	H10	112.318	C5	C3	H11	108.743
C5	C6	H16	110.108	C5	C6	H17	109.427
C6	C4	H12	109.239	C6	C4	H13	110.775
C6	C5	H14	109.239	C6	C5	H15	110.775
H8	C2	H9	107.604	H10	C3	H11	107.604
H12	C4	H13	106.476	H14	C5	H15	106.476
H16	C6	H17	106.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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
	1.956	-2.246	0.000	2.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.678	4.457	0.000
y	4.457	-47.604	0.000
z	0.000	0.000	-41.203

Traceless
	x	y	z
x	-0.274	4.457	0.000
y	4.457	-4.664	0.000
z	0.000	0.000	4.938

Polar
3z²-r²	9.876
x²-y²	2.927
xy	4.457
xz	0.000
yz	0.000

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

	x	y	z
x	8.724	-1.163	0.000
y	-1.163	9.912	0.000
z	0.000	0.000	9.787

<r²> (average value of r²) Å²

<r²>	210.963
(<r²>)^1/2	14.525

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)