CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-308.005171
Energy at 298.15K	-308.017807
HF Energy	-308.005171
Nuclear repulsion energy	311.360562

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	2955	21.48
2	A'	3214	2920	71.95
3	A'	3205	2912	75.47
4	A'	3166	2877	64.72
5	A'	3161	2872	2.28
6	A'	3151	2863	18.17
7	A'	1982	1801	305.25
8	A'	1634	1484	0.49
9	A'	1617	1469	8.24
10	A'	1601	1455	8.44
11	A'	1508	1370	4.68
12	A'	1479	1343	0.54
13	A'	1383	1257	1.41
14	A'	1354	1230	1.14
15	A'	1245	1131	0.73
16	A'	1105	1004	2.34
17	A'	1075	976	0.69
18	A'	946	859	1.86
19	A'	892	811	0.15
20	A'	806	733	2.08
21	A'	709	644	2.56
22	A'	517	469	0.74
23	A'	431	392	1.89
24	A'	327	297	0.46
25	A'	105	95	5.45
26	A"	3250	2953	31.37
27	A"	3209	2915	55.79
28	A"	3163	2874	14.52
29	A"	3153	2865	4.28
30	A"	1618	1470	5.98
31	A"	1593	1448	7.20
32	A"	1513	1375	1.36
33	A"	1488	1352	6.27
34	A"	1474	1340	9.84
35	A"	1397	1269	1.48
36	A"	1347	1224	29.07
37	A"	1242	1129	16.96
38	A"	1148	1043	3.26
39	A"	1145	1040	3.09
40	A"	992	901	2.05
41	A"	959	871	4.72
42	A"	829	753	2.42
43	A"	537	488	14.44
44	A"	443	402	2.28
45	A"	196	178	0.81

Unscaled Zero Point Vibrational Energy (zpe) 35279.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 32054.6 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/TZVP

A	B	C
0.14115	0.08437	0.05889

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.417	-1.076	0.000
C2	-0.159	-0.505	1.279
C3	-0.159	-0.505	-1.279
C4	-0.159	1.029	1.261
C5	-0.159	1.029	-1.261
C6	-0.826	1.578	0.000
O7	1.261	-1.913	0.000
H8	0.400	-0.899	2.117
H9	-1.184	-0.864	1.363
H10	0.400	-0.899	-2.117
H11	-1.184	-0.864	-1.363
H12	0.867	1.385	1.307
H13	-0.659	1.401	2.148
H14	0.867	1.385	-1.307
H15	-0.659	1.401	-2.148
H16	-0.780	2.662	0.000
H17	-1.880	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		1.5149	1.5149	2.5203	2.5203	2.9309	1.1887	2.1243	2.1131	2.1243	2.1131	2.8227	3.4509	2.8227	3.4509	3.9251	3.3122
C2	1.5149		2.5586	1.5340	2.9670	2.5339	2.3741	1.0815	1.0885	3.4644	2.8567	2.1506	2.1537	3.3638	3.9536	3.4716	2.8093
C3	1.5149	2.5586		2.9670	1.5340	2.5339	2.3741	3.4644	2.8567	1.0815	1.0885	3.3638	3.9536	2.1506	2.1537	3.4716	2.8093
C4	2.5203	1.5340	2.9670		2.5210	1.5281	3.5015	2.1823	2.1546	3.9288	3.3935	1.0871	1.0844	2.7881	3.4651	2.1544	2.1518
C5	2.5203	2.9670	1.5340	2.5210		1.5281	3.5015	3.9288	3.3935	2.1823	2.1546	2.7881	3.4651	1.0871	1.0844	2.1544	2.1518
C6	2.9309	2.5339	2.5339	1.5281	1.5281		4.0674	3.4814	2.8196	3.4814	2.8196	2.1476	2.1619	2.1476	2.1619	1.0849	1.0881
O7	1.1887	2.3741	2.3741	3.5015	3.5015	4.0674		2.5001	2.9893	2.5001	2.9893	3.5692	4.3913	3.5692	4.3913	5.0095	4.5006
H8	2.1243	1.0815	3.4644	2.1823	3.9288	3.4814	2.5001		1.7543	4.2337	3.8237	2.4673	2.5323	4.1422	4.9600	4.3074	3.8158
H9	2.1131	1.0885	2.8567	2.1546	3.3935	2.8196	2.9893	1.7543		3.8237	2.7265	3.0436	2.4541	4.0488	4.2115	3.8019	2.6588
H10	2.1243	3.4644	1.0815	3.9288	2.1823	3.4814	2.5001	4.2337	3.8237		1.7543	4.1422	4.9600	2.4673	2.5323	4.3074	3.8158
H11	2.1131	2.8567	1.0885	3.3935	2.1546	2.8196	2.9893	3.8237	2.7265	1.7543		4.0488	4.2115	3.0436	2.4541	3.8019	2.6588
H12	2.8227	2.1506	3.3638	1.0871	2.7881	2.1476	3.5692	2.4673	3.0436	4.1422	4.0488		1.7418	2.6148	3.7773	2.4600	3.0433
H13	3.4509	2.1537	3.9536	1.0844	3.4651	2.1619	4.3913	2.5323	2.4541	4.9600	4.2115	1.7418		3.7773	4.2963	2.4938	2.4730
H14	2.8227	3.3638	2.1506	2.7881	1.0871	2.1476	3.5692	4.1422	4.0488	2.4673	3.0436	2.6148	3.7773		1.7418	2.4600	3.0433
H15	3.4509	3.9536	2.1537	3.4651	1.0844	2.1619	4.3913	4.9600	4.2115	2.5323	2.4541	3.7773	4.2963	1.7418		2.4938	2.4730
H16	3.9251	3.4716	3.4716	2.1544	2.1544	1.0849	5.0095	4.3074	3.8019	4.3074	3.8019	2.4600	2.4938	2.4600	2.4938		1.7437
H17	3.3122	2.8093	2.8093	2.1518	2.1518	1.0881	4.5006	3.8158	2.6588	3.8158	2.6588	3.0433	2.4730	3.0433	2.4730	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	111.508	C1	C2	H8	108.656
C1	C2	H9	107.386	C1	C3	C5	111.508
C1	C3	H10	108.656	C1	C3	H11	107.386
C2	C1	C3	115.233	C2	C1	O7	122.383
C2	C4	C6	111.689	C2	C4	H12	109.081
C2	C4	H13	109.477	C3	C1	O7	122.383
C3	C5	C6	111.689	C3	C5	H14	109.081
C3	C5	H15	109.477	C4	C2	H8	111.934
C4	C2	H9	109.306	C4	C6	C5	111.154
C4	C6	H16	109.912	C4	C6	H17	109.517
C5	C3	H10	111.934	C5	C3	H11	109.306
C5	C6	H16	109.912	C5	C6	H17	109.517
C6	C4	H12	109.247	C6	C4	H13	110.542
C6	C5	H14	109.247	C6	C5	H15	110.542
H8	C2	H9	107.882	H10	C3	H11	107.882
H12	C4	H13	106.666	H14	C5	H15	106.666
H16	C6	H17	106.725

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.157
2	C	-0.133
3	C	-0.133
4	C	-0.153
5	C	-0.153
6	C	-0.171
7	O	-0.358
8	H	0.121
9	H	0.088
10	H	0.121
11	H	0.088
12	H	0.077
13	H	0.102
14	H	0.077
15	H	0.102
16	H	0.100
17	H	0.068

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

	x	y	z	Total
	-2.399	2.691	0.000	3.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.231	5.573	0.000
y	5.573	-49.599	0.000
z	0.000	0.000	-41.629

Traceless
	x	y	z
x	-0.617	5.573	0.000
y	5.573	-5.669	0.000
z	0.000	0.000	6.286

Polar
3z²-r²	12.572
x²-y²	3.368
xy	5.573
xz	0.000
yz	0.000

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

	x	y	z
x	8.885	-1.045	0.000
y	-1.045	9.919	0.000
z	0.000	0.000	9.575

<r²> (average value of r²) Å²

<r²>	207.358
(<r²>)^1/2	14.400

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: HF/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)