CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-54.326786
Energy at 298.15K	-54.339431
Nuclear repulsion energy	168.053684

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	2972	33.41
2	A'	3220	2938	93.44
3	A'	3206	2926	87.00
4	A'	3158	2882	24.97
5	A'	3155	2879	49.29
6	A'	3140	2865	38.74
7	A'	1854	1692	245.92
8	A'	1646	1502	2.81
9	A'	1637	1494	10.04
10	A'	1620	1478	13.13
11	A'	1510	1378	4.85
12	A'	1483	1353	1.94
13	A'	1386	1265	1.02
14	A'	1361	1242	4.01
15	A'	1255	1145	1.87
16	A'	1119	1021	2.31
17	A'	1081	986	0.86
18	A'	954	871	2.53
19	A'	893	815	0.72
20	A'	807	737	1.13
21	A'	704	642	4.07
22	A'	515	470	0.64
23	A'	423	386	2.14
24	A'	318	290	0.49
25	A'	105	96	6.36
26	A"	3254	2969	35.06
27	A"	3212	2931	66.83
28	A"	3153	2877	34.63
29	A"	3150	2874	2.59
30	A"	1634	1491	6.71
31	A"	1613	1472	9.99
32	A"	1507	1375	1.23
33	A"	1501	1370	4.65
34	A"	1478	1348	6.49
35	A"	1408	1285	6.25
36	A"	1369	1250	24.51
37	A"	1247	1138	13.23
38	A"	1172	1070	0.14
39	A"	1167	1065	4.34
40	A"	1009	920	4.17
41	A"	961	877	8.14
42	A"	849	775	1.28
43	A"	519	474	17.48
44	A"	443	405	3.12
45	A"	191	175	1.21

Unscaled Zero Point Vibrational Energy (zpe) 35322.5 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 32231.8 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 HF/CEP-121G

A	B	C
0.13825	0.08255	0.05766

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.409	-1.076	0.000
C2	-0.163	-0.511	1.293
C3	-0.163	-0.511	-1.293
C4	-0.163	1.038	1.274
C5	-0.163	1.038	-1.274
C6	-0.838	1.592	0.000
O7	1.292	-1.936	0.000
H8	0.406	-0.903	2.126
H9	-1.188	-0.868	1.392
H10	0.406	-0.903	-2.126
H11	-1.188	-0.868	-1.392
H12	0.864	1.397	1.323
H13	-0.667	1.408	2.162
H14	0.864	1.397	-1.323
H15	-0.667	1.408	-2.162
H16	-0.792	2.678	0.000
H17	-1.894	1.323	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5221	1.5221	2.5341	2.5341	2.9453	1.2325	2.1331	2.1288	2.1331	2.1288	2.8417	3.4648	2.8417	3.4648	3.9414	3.3255
C2	1.5221		2.5853	1.5498	2.9984	2.5596	2.4119	1.0826	1.0898	3.4878	2.8960	2.1673	2.1668	3.3970	3.9843	3.4982	2.8341
C3	1.5221	2.5853		2.9984	1.5498	2.5596	2.4119	3.4878	2.8960	1.0826	1.0898	3.3970	3.9843	2.1673	2.1668	3.4982	2.8341
C4	2.5341	1.5498	2.9984		2.5484	1.5446	3.5476	2.1952	2.1676	3.9566	3.4344	1.0887	1.0861	2.8160	3.4928	2.1695	2.1684
C5	2.5341	2.9984	1.5498	2.5484		1.5446	3.5476	3.9566	3.4344	2.1952	2.1676	2.8160	3.4928	1.0887	1.0861	2.1695	2.1684
C6	2.9453	2.5596	2.5596	1.5446	1.5446		4.1210	3.5064	2.8484	3.5064	2.8484	2.1646	2.1766	2.1646	2.1766	1.0867	1.0901
O7	1.2325	2.4119	2.4119	3.5476	3.5476	4.1210		2.5241	3.0381	2.5241	3.0381	3.6112	4.4379	3.6112	4.4379	5.0622	4.5575
H8	2.1331	1.0826	3.4878	2.1952	3.9566	3.5064	2.5241		1.7553	4.2522	3.8629	2.4788	2.5487	4.1712	4.9883	4.3334	3.8428
H9	2.1288	1.0898	2.8960	2.1676	3.4344	2.8484	3.0381	1.7553		3.8629	2.7847	3.0569	2.4586	4.0884	4.2528	3.8300	2.6902
H10	2.1331	3.4878	1.0826	3.9566	2.1952	3.5064	2.5241	4.2522	3.8629		1.7553	4.1712	4.9883	2.4788	2.5487	4.3334	3.8428
H11	2.1288	2.8960	1.0898	3.4344	2.1676	2.8484	3.0381	3.8629	2.7847	1.7553		4.0884	4.2528	3.0569	2.4586	3.8300	2.6902
H12	2.8417	2.1673	3.3970	1.0887	2.8160	2.1646	3.6112	2.4788	3.0569	4.1712	4.0884		1.7458	2.6467	3.8070	2.4763	3.0600
H13	3.4648	2.1668	3.9843	1.0861	3.4928	2.1766	4.4379	2.5487	2.4586	4.9883	4.2528	1.7458		3.8070	4.3243	2.5105	2.4875
H14	2.8417	3.3970	2.1673	2.8160	1.0887	2.1646	3.6112	4.1712	4.0884	2.4788	3.0569	2.6467	3.8070		1.7458	2.4763	3.0600
H15	3.4648	3.9843	2.1668	3.4928	1.0861	2.1766	4.4379	4.9883	4.2528	2.5487	2.4586	3.8070	4.3243	1.7458		2.5105	2.4875
H16	3.9414	3.4982	3.4982	2.1695	2.1695	1.0867	5.0622	4.3334	3.8300	4.3334	3.8300	2.4763	2.5105	2.4763	2.5105		1.7471
H17	3.3255	2.8341	2.8341	2.1684	2.1684	1.0901	4.5575	3.8428	2.6902	3.8428	2.6902	3.0600	2.4875	3.0600	2.4875	1.7471

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.158	C1	C2	H8	108.783
C1	C2	H9	108.033	C1	C3	C5	111.158
C1	C3	H10	108.783	C1	C3	H11	108.033
C2	C1	C3	116.255	C2	C1	O7	121.871
C2	C4	C6	111.612	C2	C4	H12	109.205
C2	C4	H13	109.314	C3	C1	O7	121.871
C3	C5	C6	111.612	C3	C5	H14	109.205
C3	C5	H15	109.314	C4	C2	H8	111.775
C4	C2	H9	109.167	C4	C6	C5	111.157
C4	C6	H16	109.850	C4	C6	H17	109.565
C5	C3	H10	111.775	C5	C3	H11	109.167
C5	C6	H16	109.850	C5	C6	H17	109.565
C6	C4	H12	109.346	C6	C4	H13	110.449
C6	C5	H14	109.346	C6	C5	H15	110.449
H8	C2	H9	107.796	H10	C3	H11	107.796
H12	C4	H13	106.787	H14	C5	H15	106.787
H16	C6	H17	106.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.291
2	C	-0.363
3	C	-0.363
4	C	-0.273
5	C	-0.273
6	C	-0.254
7	O	-0.283
8	H	0.183
9	H	0.151
10	H	0.183
11	H	0.151
12	H	0.138
13	H	0.150
14	H	0.138
15	H	0.150
16	H	0.149
17	H	0.124

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

	x	y	z	Total
	-2.762	3.038	0.000	4.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.206	6.457	0.000
y	6.457	-50.870	0.000
z	0.000	0.000	-41.602

Traceless
	x	y	z
x	-0.970	6.457	0.000
y	6.457	-6.466	0.000
z	0.000	0.000	7.436

Polar
3z²-r²	14.871
x²-y²	3.664
xy	6.457
xz	0.000
yz	0.000

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

	x	y	z
x	8.842	-1.111	0.000
y	-1.111	9.672	0.000
z	0.000	0.000	9.152

<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: HF/CEP-121G

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: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)