CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-308.023329
Energy at 298.15K	-308.035954
HF Energy	-308.023329
Nuclear repulsion energy	311.532079

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2941	21.09
2	A'	3205	2905	69.36
3	A'	3197	2898	76.63
4	A'	3159	2863	64.39
5	A'	3152	2857	3.04
6	A'	3142	2848	15.92
7	A'	1980	1795	300.87
8	A'	1632	1479	0.52
9	A'	1615	1464	7.70
10	A'	1599	1449	7.49
11	A'	1505	1364	4.06
12	A'	1475	1337	0.56
13	A'	1381	1251	1.47
14	A'	1352	1225	1.07
15	A'	1245	1129	0.69
16	A'	1105	1002	2.34
17	A'	1074	974	0.63
18	A'	945	857	1.77
19	A'	892	809	0.17
20	A'	807	731	2.21
21	A'	708	642	2.44
22	A'	517	468	0.62
23	A'	432	391	1.78
24	A'	327	297	0.44
25	A'	105	95	5.24
26	A"	3242	2939	32.59
27	A"	3200	2900	55.84
28	A"	3155	2860	13.32
29	A"	3145	2850	4.25
30	A"	1616	1465	5.15
31	A"	1591	1442	6.95
32	A"	1509	1367	1.66
33	A"	1488	1348	6.42
34	A"	1471	1333	9.25
35	A"	1394	1264	1.34
36	A"	1345	1219	28.57
37	A"	1239	1123	15.77
38	A"	1147	1039	0.92
39	A"	1142	1035	4.96
40	A"	992	899	1.74
41	A"	957	868	4.70
42	A"	828	751	2.94
43	A"	533	483	14.75
44	A"	447	405	2.42
45	A"	198	180	0.84

Unscaled Zero Point Vibrational Energy (zpe) 35216.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 31919.8 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/Def2TZVPP

A	B	C
0.14145	0.08439	0.05889

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	1.083	0.000
C2	0.142	0.492	1.279
C3	0.142	0.492	-1.279
C4	0.142	-1.039	1.258
C5	0.142	-1.039	-1.258
C6	0.804	-1.594	0.000
O7	-1.184	1.972	0.000
H8	-0.431	0.883	2.108
H9	1.163	0.855	1.393
H10	-0.431	0.883	-2.108
H11	1.163	0.855	-1.393
H12	-0.884	-1.395	1.308
H13	0.642	-1.413	2.145
H14	-0.884	-1.395	-1.308
H15	0.642	-1.413	-2.145
H16	0.754	-2.679	0.000
H17	1.860	-1.331	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5070	1.5070	2.5243	2.5243	2.9327	1.1905	2.1176	2.0996	2.1176	2.0996	2.8448	3.4500	2.8448	3.4500	3.9327	3.3013
C2	1.5070		2.5582	1.5317	2.9631	2.5354	2.3633	1.0810	1.0887	3.4573	2.8828	2.1483	2.1519	3.3625	3.9502	3.4736	2.8123
C3	1.5070	2.5582		2.9631	1.5317	2.5354	2.3633	3.4573	2.8828	1.0810	1.0887	3.3625	3.9502	2.1483	2.1519	3.4736	2.8123
C4	2.5243	1.5317	2.9631		2.5150	1.5254	3.5226	2.1791	2.1558	3.9180	3.4135	1.0872	1.0847	2.7857	3.4590	2.1549	2.1484
C5	2.5243	2.9631	1.5317	2.5150		1.5254	3.5226	3.9180	3.4135	2.1791	2.1558	2.7857	3.4590	1.0872	1.0847	2.1549	2.1484
C6	2.9327	2.5354	2.5354	1.5254	1.5254		4.0831	3.4796	2.8405	3.4796	2.8405	2.1442	2.1585	2.1442	2.1585	1.0853	1.0885
O7	1.1905	2.3633	2.3633	3.5226	3.5226	4.0831		2.4889	2.9486	2.4889	2.9486	3.6244	4.4040	3.6244	4.4040	5.0385	4.4915
H8	2.1176	1.0810	3.4573	2.1791	3.9180	3.4796	2.4889		1.7472	4.2156	3.8463	2.4566	2.5353	4.1305	4.9508	4.3053	3.8202
H9	2.0996	1.0887	2.8828	2.1558	3.4135	2.8405	2.9486	1.7472		3.8463	2.7852	3.0425	2.4460	4.0672	4.2344	3.8201	2.6839
H10	2.1176	3.4573	1.0810	3.9180	2.1791	3.4796	2.4889	4.2156	3.8463		1.7472	4.1305	4.9508	2.4566	2.5353	4.3053	3.8202
H11	2.0996	2.8828	1.0887	3.4135	2.1558	2.8405	2.9486	3.8463	2.7852	1.7472		4.0672	4.2344	3.0425	2.4460	3.8201	2.6839
H12	2.8448	2.1483	3.3625	1.0872	2.7857	2.1442	3.6244	2.4566	3.0425	4.1305	4.0672		1.7402	2.6156	3.7746	2.4580	3.0400
H13	3.4500	2.1519	3.9502	1.0847	3.4590	2.1585	4.4040	2.5353	2.4460	4.9508	4.2344	1.7402		3.7746	4.2895	2.4927	2.4678
H14	2.8448	3.3625	2.1483	2.7857	1.0872	2.1442	3.6244	4.1305	4.0672	2.4566	3.0425	2.6156	3.7746		1.7402	2.4580	3.0400
H15	3.4500	3.9502	2.1519	3.4590	1.0847	2.1585	4.4040	4.9508	4.2344	2.5353	2.4460	3.7746	4.2895	1.7402		2.4927	2.4678
H16	3.9327	3.4736	3.4736	2.1549	2.1549	1.0853	5.0385	4.3053	3.8201	4.3053	3.8201	2.4580	2.4927	2.4580	2.4927		1.7432
H17	3.3013	2.8123	2.8123	2.1484	2.1484	1.0885	4.4915	3.8202	2.6839	3.8202	2.6839	3.0400	2.4678	3.0400	2.4678	1.7432

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.344	C1	C2	H8	108.699
C1	C2	H9	106.867	C1	C3	C5	112.344
C1	C3	H10	108.699	C1	C3	H11	106.867
C2	C1	C3	116.159	C2	C1	O7	121.920
C2	C4	C6	112.061	C2	C4	H12	109.047
C2	C4	H13	109.475	C3	C1	O7	121.920
C3	C5	C6	112.061	C3	C5	H14	109.047
C3	C5	H15	109.475	C4	C2	H8	111.868
C4	C2	H9	109.547	C4	C6	C5	111.049
C4	C6	H16	110.114	C4	C6	H17	109.414
C5	C3	H10	111.868	C5	C3	H11	109.547
C5	C6	H16	110.114	C5	C6	H17	109.414
C6	C4	H12	109.162	C6	C4	H13	110.436
C6	C5	H14	109.162	C6	C5	H15	110.436
H8	C2	H9	107.270	H10	C3	H11	107.270
H12	C4	H13	106.494	H14	C5	H15	106.494
H16	C6	H17	106.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.281
2	C	-0.094
3	C	-0.094
4	C	-0.098
5	C	-0.098
6	C	-0.078
7	O	-0.412
8	H	0.091
9	H	0.050
10	H	0.091
11	H	0.050
12	H	0.051
13	H	0.059
14	H	0.051
15	H	0.059
16	H	0.056
17	H	0.037

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

	x	y	z	Total
	2.325	-2.658	0.000	3.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.954	5.406	0.000
y	5.406	-49.468	0.000
z	0.000	0.000	-41.624

Traceless
	x	y	z
x	-0.408	5.406	0.000
y	5.406	-5.679	0.000
z	0.000	0.000	6.087

Polar
3z²-r²	12.174
x²-y²	3.514
xy	5.406
xz	0.000
yz	0.000

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

	x	y	z
x	8.974	-1.027	0.000
y	-1.027	10.163	0.000
z	0.000	0.000	9.887

<r²> (average value of r²) Å²

<r²>	207.170
(<r²>)^1/2	14.393

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)