CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-307.810370
Energy at 298.15K	-307.823003
Nuclear repulsion energy	309.227787

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2973	30.78
2	A'	3269	2942	94.83
3	A'	3256	2930	80.89
4	A'	3210	2888	0.95
5	A'	3208	2887	78.68
6	A'	3195	2876	44.39
7	A'	1879	1691	256.40
8	A'	1659	1493	4.10
9	A'	1649	1484	12.06
10	A'	1632	1469	14.89
11	A'	1525	1372	1.64
12	A'	1494	1344	3.15
13	A'	1396	1257	1.13
14	A'	1372	1234	3.23
15	A'	1265	1138	1.77
16	A'	1133	1020	2.68
17	A'	1091	982	1.51
18	A'	965	868	3.86
19	A'	901	810	0.98
20	A'	814	733	1.21
21	A'	711	640	4.62
22	A'	521	469	0.62
23	A'	429	386	2.16
24	A'	323	291	0.55
25	A'	108	97	6.34
26	A"	3300	2970	31.29
27	A"	3262	2935	60.42
28	A"	3207	2886	43.15
29	A"	3201	2881	1.82
30	A"	1647	1483	8.36
31	A"	1626	1463	11.58
32	A"	1520	1368	0.86
33	A"	1517	1365	2.45
34	A"	1485	1337	7.91
35	A"	1421	1279	7.58
36	A"	1381	1243	24.45
37	A"	1256	1130	15.48
38	A"	1187	1069	0.96
39	A"	1176	1059	3.87
40	A"	1015	914	6.97
41	A"	969	872	8.78
42	A"	858	772	1.44
43	A"	524	472	16.57
44	A"	453	408	3.29
45	A"	195	176	1.53

Unscaled Zero Point Vibrational Energy (zpe) 35753.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 32174.6 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/LANL2DZ

A	B	C
0.13953	0.08305	0.05803

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	1.073	0.000
C2	0.160	0.508	1.286
C3	0.160	0.508	-1.286
C4	0.160	-1.036	1.269
C5	0.160	-1.036	-1.269
C6	0.834	-1.588	0.000
O7	-1.278	1.937	0.000
H8	-0.406	0.897	2.121
H9	1.183	0.864	1.384
H10	-0.406	0.897	-2.121
H11	1.183	0.864	-1.384
H12	-0.864	-1.395	1.319
H13	0.664	-1.404	2.155
H14	-0.864	-1.395	-1.319
H15	0.664	-1.404	-2.155
H16	0.789	-2.671	0.000
H17	1.887	-1.316	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5156	1.5156	2.5267	2.5267	2.9368	1.2256	2.1279	2.1199	2.1279	2.1199	2.8351	3.4546	2.8351	3.4546	3.9314	3.3134
C2	1.5156		2.5722	1.5446	2.9860	2.5499	2.4009	1.0807	1.0872	3.4752	2.8816	2.1616	2.1604	3.3849	3.9694	3.4871	2.8220
C3	1.5156	2.5722		2.9860	1.5446	2.5499	2.4009	3.4752	2.8816	1.0807	1.0872	3.3849	3.9694	2.1616	2.1604	3.4871	2.8220
C4	2.5267	1.5446	2.9860		2.5389	1.5392	3.5384	2.1869	2.1610	3.9434	3.4204	1.0862	1.0837	2.8065	3.4813	2.1635	2.1611
C5	2.5267	2.9860	1.5446	2.5389		1.5392	3.5384	3.9434	3.4204	2.1869	2.1610	2.8065	3.4813	1.0862	1.0837	2.1635	2.1611
C6	2.9368	2.5499	2.5499	1.5392	1.5392		4.1090	3.4941	2.8374	3.4941	2.8374	2.1581	2.1699	2.1581	2.1699	1.0843	1.0875
O7	1.2256	2.4009	2.4009	3.5384	3.5384	4.1090		2.5178	3.0208	2.5178	3.0208	3.6073	4.4252	3.6073	4.4252	5.0507	4.5387
H8	2.1279	1.0807	3.4752	2.1869	3.9434	3.4941	2.5178		1.7513	4.2412	3.8483	2.4712	2.5381	4.1586	4.9725	4.3196	3.8277
H9	2.1199	1.0872	2.8816	2.1610	3.4204	2.8374	3.0208	1.7513		3.8483	2.7687	3.0491	2.4512	4.0743	4.2360	3.8171	2.6768
H10	2.1279	3.4752	1.0807	3.9434	2.1869	3.4941	2.5178	4.2412	3.8483		1.7513	4.1586	4.9725	2.4712	2.5381	4.3196	3.8277
H11	2.1199	2.8816	1.0872	3.4204	2.1610	2.8374	3.0208	3.8483	2.7687	1.7513		4.0743	4.2360	3.0491	2.4512	3.8171	2.6768
H12	2.8351	2.1616	3.3849	1.0862	2.8065	2.1581	3.6073	2.4712	3.0491	4.1586	4.0743		1.7421	2.6376	3.7955	2.4699	3.0512
H13	3.4546	2.1604	3.9694	1.0837	3.4813	2.1699	4.4252	2.5381	2.4512	4.9725	4.2360	1.7421		3.7955	4.3109	2.5035	2.4795
H14	2.8351	3.3849	2.1616	2.8065	1.0862	2.1581	3.6073	4.1586	4.0743	2.4712	3.0491	2.6376	3.7955		1.7421	2.4699	3.0512
H15	3.4546	3.9694	2.1604	3.4813	1.0837	2.1699	4.4252	4.9725	4.2360	2.5381	2.4512	3.7955	4.3109	1.7421		2.5035	2.4795
H16	3.9314	3.4871	3.4871	2.1635	2.1635	1.0843	5.0507	4.3196	3.8171	4.3196	3.8171	2.4699	2.5035	2.4699	2.5035		1.7437
H17	3.3134	2.8220	2.8220	2.1611	2.1611	1.0875	4.5387	3.8277	2.6768	3.8277	2.6768	3.0512	2.4795	3.0512	2.4795	1.7437

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.312	C1	C2	H8	108.936
C1	C2	H9	107.939	C1	C3	C5	111.312
C1	C3	H10	108.936	C1	C3	H11	107.939
C2	C1	C3	116.119	C2	C1	O7	121.941
C2	C4	C6	111.549	C2	C4	H12	109.263
C2	C4	H13	109.311	C3	C1	O7	121.941
C3	C5	C6	111.549	C3	C5	H14	109.263
C3	C5	H15	109.311	C4	C2	H8	111.595
C4	C2	H9	109.157	C4	C6	C5	111.121
C4	C6	H16	109.891	C4	C6	H17	109.514
C5	C3	H10	111.595	C5	C3	H11	109.157
C5	C6	H16	109.891	C5	C6	H17	109.514
C6	C4	H12	109.357	C6	C4	H13	110.433
C6	C5	H14	109.357	C6	C5	H15	110.433
H8	C2	H9	107.770	H10	C3	H11	107.770
H12	C4	H13	106.805	H14	C5	H15	106.805
H16	C6	H17	106.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.359
2	C	-0.431
3	C	-0.431
4	C	-0.329
5	C	-0.329
6	C	-0.323
7	O	-0.370
8	H	0.226
9	H	0.176
10	H	0.226
11	H	0.176
12	H	0.166
13	H	0.190
14	H	0.166
15	H	0.190
16	H	0.191
17	H	0.148

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

	x	y	z	Total
	2.729	-3.045	0.000	4.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.156	6.457	0.000
y	6.457	-51.032	0.000
z	0.000	0.000	-41.712

Traceless
	x	y	z
x	-0.784	6.457	0.000
y	6.457	-6.598	0.000
z	0.000	0.000	7.382

Polar
3z²-r²	14.764
x²-y²	3.876
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	8.136	-1.141	0.000
y	-1.141	9.088	0.000
z	0.000	0.000	8.476

<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/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)