CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-307.921351
Energy at 298.15K	-307.933953
Nuclear repulsion energy	310.739921

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2952	22.16
2	A'	3234	2919	66.18
3	A'	3225	2911	68.24
4	A'	3183	2873	58.92
5	A'	3175	2866	10.18
6	A'	3169	2861	20.99
7	A'	2017	1820	267.62
8	A'	1640	1480	0.33
9	A'	1622	1464	8.03
10	A'	1604	1448	7.68
11	A'	1512	1365	4.65
12	A'	1483	1338	0.27
13	A'	1386	1251	1.43
14	A'	1357	1225	0.57
15	A'	1246	1124	0.56
16	A'	1106	998	2.07
17	A'	1078	973	0.51
18	A'	946	854	1.84
19	A'	896	809	0.14
20	A'	810	731	1.59
21	A'	705	636	2.64
22	A'	515	465	0.86
23	A'	431	389	1.68
24	A'	328	296	0.45
25	A'	103	93	4.59
26	A"	3269	2951	26.01
27	A"	3229	2914	51.79
28	A"	3180	2870	18.32
29	A"	3168	2859	4.31
30	A"	1623	1465	4.82
31	A"	1597	1441	6.59
32	A"	1518	1370	1.87
33	A"	1492	1347	11.46
34	A"	1481	1337	7.85
35	A"	1398	1262	0.76
36	A"	1349	1218	32.41
37	A"	1249	1127	17.25
38	A"	1151	1039	0.57
39	A"	1149	1037	5.01
40	A"	993	896	2.82
41	A"	962	869	4.93
42	A"	830	749	2.17
43	A"	530	478	15.73
44	A"	445	402	2.86
45	A"	198	179	0.85

Unscaled Zero Point Vibrational Energy (zpe) 35425.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 31975.3 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/6-31G**

A	B	C
0.14111	0.08384	0.05848

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.412	1.080	0.000
C2	0.153	0.500	1.282
C3	0.153	0.500	-1.282
C4	0.153	-1.036	1.262
C5	0.153	-1.036	-1.262
C6	0.823	-1.584	0.000
O7	-1.237	1.942	0.000
H8	-0.414	0.895	2.116
H9	1.179	0.858	1.377
H10	-0.414	0.895	-2.116
H11	1.179	0.858	-1.377
H12	-0.873	-1.394	1.308
H13	0.652	-1.410	2.151
H14	-0.873	-1.394	-1.308
H15	0.652	-1.410	-2.151
H16	0.782	-2.669	0.000
H17	1.878	-1.311	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5165	1.5165	2.5278	2.5278	2.9363	1.1932	2.1242	2.1156	2.1242	2.1156	2.8360	3.4582	2.8360	3.4582	3.9347	3.3107
C2	1.5165		2.5645	1.5362	2.9723	2.5371	2.3781	1.0828	1.0899	3.4678	2.8725	2.1545	2.1570	3.3691	3.9604	3.4764	2.8106
C3	1.5165	2.5645		2.9723	1.5362	2.5371	2.3781	3.4678	2.8725	1.0828	1.0899	3.3691	3.9604	2.1545	2.1570	3.4764	2.8106
C4	2.5278	1.5362	2.9723		2.5246	1.5306	3.5204	2.1859	2.1563	3.9323	3.4064	1.0883	1.0856	2.7910	3.4698	2.1579	2.1548
C5	2.5278	2.9723	1.5362	2.5246		1.5306	3.5204	3.9323	3.4064	2.1859	2.1563	2.7910	3.4698	1.0883	1.0856	2.1579	2.1548
C6	2.9363	2.5371	2.5371	1.5306	1.5306		4.0836	3.4860	2.8256	3.4860	2.8256	2.1509	2.1648	2.1509	2.1648	1.0861	1.0893
O7	1.1932	2.3781	2.3781	3.5204	3.5204	4.0836		2.5004	2.9845	2.5004	2.9845	3.6013	4.4080	3.6013	4.4080	5.0337	4.5039
H8	2.1242	1.0828	3.4678	2.1859	3.9323	3.4860	2.5004		1.7557	4.2322	3.8392	2.4701	2.5396	4.1442	4.9655	4.3139	3.8204
H9	2.1156	1.0899	2.8725	2.1563	3.4064	2.8256	2.9845	1.7557		3.8392	2.7545	3.0469	2.4531	4.0608	4.2270	3.8070	2.6626
H10	2.1242	3.4678	1.0828	3.9323	2.1859	3.4860	2.5004	4.2322	3.8392		1.7557	4.1442	4.9655	2.4701	2.5396	4.3139	3.8204
H11	2.1156	2.8725	1.0899	3.4064	2.1563	2.8256	2.9845	3.8392	2.7545	1.7557		4.0608	4.2270	3.0469	2.4531	3.8070	2.6626
H12	2.8360	2.1545	3.3691	1.0883	2.7910	2.1509	3.6013	2.4701	3.0469	4.1442	4.0608		1.7431	2.6163	3.7806	2.4655	3.0476
H13	3.4582	2.1570	3.9604	1.0856	3.4698	2.1648	4.4080	2.5396	2.4531	4.9655	4.2270	1.7431		3.7806	4.3019	2.4958	2.4776
H14	2.8360	3.3691	2.1545	2.7910	1.0883	2.1509	3.6013	4.1442	4.0608	2.4701	3.0469	2.6163	3.7806		1.7431	2.4655	3.0476
H15	3.4582	3.9604	2.1570	3.4698	1.0856	2.1648	4.4080	4.9655	4.2270	2.5396	2.4531	3.7806	4.3019	1.7431		2.4958	2.4776
H16	3.9347	3.4764	3.4764	2.1579	2.1579	1.0861	5.0337	4.3139	3.8070	4.3139	3.8070	2.4655	2.4958	2.4655	2.4958		1.7451
H17	3.3107	2.8106	2.8106	2.1548	2.1548	1.0893	4.5039	3.8204	2.6626	3.8204	2.6626	3.0476	2.4776	3.0476	2.4776	1.7451

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.794	C1	C2	H8	108.462
C1	C2	H9	107.396	C1	C3	C5	111.794
C1	C3	H10	108.462	C1	C3	H11	107.396
C2	C1	C3	115.461	C2	C1	O7	122.268
C2	C4	C6	111.638	C2	C4	H12	109.159
C2	C4	H13	109.511	C3	C1	O7	122.268
C3	C5	C6	111.638	C3	C5	H14	109.159
C3	C5	H15	109.511	C4	C2	H8	111.987
C4	C2	H9	109.207	C4	C6	C5	111.124
C4	C6	H16	109.946	C4	C6	H17	109.519
C5	C3	H10	111.987	C5	C3	H11	109.207
C5	C6	H16	109.946	C5	C6	H17	109.519
C6	C4	H12	109.267	C6	C4	H13	110.522
C6	C5	H14	109.267	C6	C5	H15	110.522
H8	C2	H9	107.814	H10	C3	H11	107.814
H12	C4	H13	106.607	H14	C5	H15	106.607
H16	C6	H17	106.682

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.517
2	C	-0.303
3	C	-0.303
4	C	-0.237
5	C	-0.237
6	C	-0.225
7	O	-0.531
8	H	0.156
9	H	0.133
10	H	0.156
11	H	0.133
12	H	0.124
13	H	0.128
14	H	0.124
15	H	0.128
16	H	0.125
17	H	0.111

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

	x	y	z	Total
	2.218	-2.582	0.000	3.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.720	5.238	0.000
y	5.238	-49.317	0.000
z	0.000	0.000	-41.620

Traceless
	x	y	z
x	-0.252	5.238	0.000
y	5.238	-5.647	0.000
z	0.000	0.000	5.898

Polar
3z²-r²	11.797
x²-y²	3.597
xy	5.238
xz	0.000
yz	0.000

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

	x	y	z
x	8.259	-0.965	0.000
y	-0.965	9.167	0.000
z	0.000	0.000	8.885

<r²> (average value of r²) Å²

<r²>	208.126
(<r²>)^1/2	14.427

All results from a given calculation for C₆H₁₀O (cyclohexanone)

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

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)