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	-54.472849
Energy at 298.15K	-54.485405
Nuclear repulsion energy	168.784128

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'	3275	2958	35.18
2	A'	3235	2923	101.28
3	A'	3225	2913	91.64
4	A'	3184	2877	69.96
5	A'	3182	2875	7.54
6	A'	3170	2864	30.05
7	A'	1961	1772	305.05
8	A'	1643	1484	0.23
9	A'	1624	1467	7.25
10	A'	1610	1454	7.42
11	A'	1510	1364	6.96
12	A'	1481	1338	0.46
13	A'	1381	1247	2.24
14	A'	1351	1220	1.20
15	A'	1241	1121	0.94
16	A'	1099	993	2.41
17	A'	1071	968	0.54
18	A'	939	848	1.49
19	A'	891	805	0.17
20	A'	804	726	1.53
21	A'	702	634	2.30
22	A'	510	461	0.85
23	A'	423	382	1.80
24	A'	321	290	0.43
25	A'	102	92	5.31
26	A"	3272	2956	39.37
27	A"	3229	2917	68.80
28	A"	3181	2874	24.05
29	A"	3175	2869	7.46
30	A"	1626	1469	4.87
31	A"	1602	1448	6.02
32	A"	1519	1372	1.15
33	A"	1487	1343	16.91
34	A"	1481	1338	1.33
35	A"	1393	1258	0.70
36	A"	1342	1213	29.86
37	A"	1246	1125	15.39
38	A"	1143	1033	0.16
39	A"	1138	1028	5.14
40	A"	986	891	2.12
41	A"	958	865	5.22
42	A"	827	747	2.08
43	A"	526	475	15.90
44	A"	437	395	2.45
45	A"	195	176	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35346.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 31932.4 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
0.13922	0.08344	0.05822

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	0.420	-1.080	0.000
C2	-0.162	-0.509	1.289
C3	-0.162	-0.509	-1.289
C4	-0.162	1.034	1.268
C5	-0.162	1.034	-1.268
C6	-0.836	1.583	0.000
O7	1.280	-1.918	0.000
H8	0.401	-0.904	2.127
H9	-1.188	-0.869	1.375
H10	0.401	-0.904	-2.127
H11	-1.188	-0.869	-1.375
H12	0.866	1.392	1.316
H13	-0.663	1.407	2.158
H14	0.866	1.392	-1.316
H15	-0.663	1.407	-2.158
H16	-0.794	2.670	0.000
H17	-1.891	1.310	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5252	1.5252	2.5331	2.5331	2.9448	1.2004	2.1344	2.1265	2.1344	2.1265	2.8357	3.4668	2.8357	3.4668	3.9423	3.3254
C2	1.5252		2.5777	1.5432	2.9868	2.5484	2.3926	1.0840	1.0907	3.4844	2.8771	2.1615	2.1634	3.3845	3.9757	3.4888	2.8219
C3	1.5252	2.5777		2.9868	1.5432	2.5484	2.3926	3.4844	2.8771	1.0840	1.0907	3.3845	3.9757	2.1615	2.1634	3.4888	2.8219
C4	2.5331	1.5432	2.9868		2.5369	1.5378	3.5215	2.1929	2.1642	3.9498	3.4146	1.0896	1.0873	2.8040	3.4831	2.1651	2.1625
C5	2.5331	2.9868	1.5432	2.5369		1.5378	3.5215	3.9498	3.4146	2.1929	2.1642	2.8040	3.4831	1.0896	1.0873	2.1651	2.1625
C6	2.9448	2.5484	2.5484	1.5378	1.5378		4.0909	3.4986	2.8333	3.4986	2.8333	2.1592	2.1721	2.1592	2.1721	1.0878	1.0907
O7	1.2004	2.3926	2.3926	3.5215	3.5215	4.0909		2.5150	3.0137	2.5150	3.0137	3.5859	4.4149	3.5859	4.4149	5.0355	4.5254
H8	2.1344	1.0840	3.4844	2.1929	3.9498	3.4986	2.5150		1.7583	4.2541	3.8457	2.4792	2.5447	4.1641	4.9837	4.3277	3.8316
H9	2.1265	1.0907	2.8771	2.1642	3.4146	2.8333	3.0137	1.7583		3.8457	2.7497	3.0551	2.4637	4.0704	4.2353	3.8172	2.6707
H10	2.1344	3.4844	1.0840	3.9498	2.1929	3.4986	2.5150	4.2541	3.8457		1.7583	4.1641	4.9837	2.4792	2.5447	4.3277	3.8316
H11	2.1265	2.8771	1.0907	3.4146	2.1642	2.8333	3.0137	3.8457	2.7497	1.7583		4.0704	4.2353	3.0551	2.4637	3.8172	2.6707
H12	2.8357	2.1615	3.3845	1.0896	2.8040	2.1592	3.5859	2.4792	3.0551	4.1641	4.0704		1.7459	2.6312	3.7954	2.4741	3.0562
H13	3.4668	2.1634	3.9757	1.0873	3.4831	2.1721	4.4149	2.5447	2.4637	4.9837	4.2353	1.7459		3.7954	4.3162	2.5040	2.4850
H14	2.8357	3.3845	2.1615	2.8040	1.0896	2.1592	3.5859	4.1641	4.0704	2.4792	3.0551	2.6312	3.7954		1.7459	2.4741	3.0562
H15	3.4668	3.9757	2.1634	3.4831	1.0873	2.1721	4.4149	4.9837	4.2353	2.5447	2.4637	3.7954	4.3162	1.7459		2.5040	2.4850
H16	3.9423	3.4888	3.4888	2.1651	2.1651	1.0878	5.0355	4.3277	3.8172	4.3277	3.8172	2.4741	2.5040	2.4741	2.5040		1.7476
H17	3.3254	2.8219	2.8219	2.1625	2.1625	1.0907	4.5254	3.8316	2.6707	3.8316	2.6707	3.0562	2.4850	3.0562	2.4850	1.7476

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.292	C1	C2	H8	108.598
C1	C2	H9	107.602	C1	C3	C5	111.292
C1	C3	H10	108.598	C1	C3	H11	107.602
C2	C1	C3	115.360	C2	C1	O7	122.320
C2	C4	C6	111.614	C2	C4	H12	109.158
C2	C4	H13	109.438	C3	C1	O7	122.320
C3	C5	C6	111.614	C3	C5	H14	109.158
C3	C5	H15	109.438	C4	C2	H8	111.986
C4	C2	H9	109.303	C4	C6	C5	111.149
C4	C6	H16	109.911	C4	C6	H17	109.540
C5	C3	H10	111.986	C5	C3	H11	109.303
C5	C6	H16	109.911	C5	C6	H17	109.540
C6	C4	H12	109.350	C6	C4	H13	110.499
C6	C5	H14	109.350	C6	C5	H15	110.499
H8	C2	H9	107.906	H10	C3	H11	107.906
H12	C4	H13	106.646	H14	C5	H15	106.646
H16	C6	H17	106.686

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.363
2	C	-0.384
3	C	-0.384
4	C	-0.339
5	C	-0.339
6	C	-0.301
7	O	-0.380
8	H	0.209
9	H	0.163
10	H	0.209
11	H	0.163
12	H	0.158
13	H	0.187
14	H	0.158
15	H	0.187
16	H	0.186
17	H	0.144

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

	x	y	z	Total
	-2.393	2.649	0.000	3.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.110	5.542	0.000
y	5.542	-49.418	0.000
z	0.000	0.000	-41.569

Traceless
	x	y	z
x	-0.616	5.542	0.000
y	5.542	-5.579	0.000
z	0.000	0.000	6.195

Polar
3z²-r²	12.390
x²-y²	3.308
xy	5.542
xz	0.000
yz	0.000

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

	x	y	z
x	8.813	-0.981	0.000
y	-0.981	9.719	0.000
z	0.000	0.000	9.445

<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)