CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-308.988885
Energy at 298.15K	-309.001216
HF Energy	-307.919985
Nuclear repulsion energy	309.742166

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	2998	17.73
2	A'	3170	2972	45.53
3	A'	3161	2964	38.46
4	A'	3113	2918	41.12
5	A'	3106	2912	9.01
6	A'	3103	2909	19.33
7	A'	1873	1756	138.36
8	A'	1567	1469	0.53
9	A'	1553	1456	7.69
10	A'	1533	1438	6.14
11	A'	1432	1343	4.96
12	A'	1400	1313	0.69
13	A'	1315	1233	0.42
14	A'	1288	1207	0.39
15	A'	1173	1100	0.34
16	A'	1062	996	1.68
17	A'	1034	970	0.68
18	A'	898	842	2.11
19	A'	873	818	0.11
20	A'	779	730	1.71
21	A'	672	630	1.26
22	A'	488	457	0.45
23	A'	410	385	0.98
24	A'	313	293	0.24
25	A'	97	91	3.07
26	A"	3196	2996	16.09
27	A"	3165	2967	32.88
28	A"	3111	2917	17.87
29	A"	3100	2907	4.53
30	A"	1552	1455	3.76
31	A"	1527	1432	5.58
32	A"	1438	1349	1.35
33	A"	1415	1327	12.79
34	A"	1401	1314	9.63
35	A"	1328	1245	0.04
36	A"	1281	1201	26.84
37	A"	1191	1116	13.33
38	A"	1118	1048	1.30
39	A"	1098	1029	4.16
40	A"	946	887	4.86
41	A"	934	876	1.60
42	A"	791	742	2.55
43	A"	502	471	12.04
44	A"	419	393	2.14
45	A"	191	179	0.74

Unscaled Zero Point Vibrational Energy (zpe) 34155.1 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 32023.8 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 CCD/6-31G**

A	B	C
0.14007	0.08343	0.05844

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	-1.073	0.000
C2	-0.165	-0.505	1.283
C3	-0.165	-0.505	-1.283
C4	-0.165	1.032	1.263
C5	-0.165	1.032	-1.263
C6	-0.840	1.575	0.000
O7	1.295	-1.918	0.000
H8	0.400	-0.904	2.124
H9	-1.197	-0.863	1.366
H10	0.400	-0.904	-2.124
H11	-1.197	-0.863	-1.366
H12	0.869	1.389	1.299
H13	-0.661	1.411	2.158
H14	0.869	1.389	-1.299
H15	-0.661	1.411	-2.158
H16	-0.810	2.666	0.000
H17	-1.896	1.286	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5191	1.5191	2.5227	2.5227	2.9314	1.2175	2.1311	2.1265	2.1311	2.1265	2.8198	3.4630	2.8198	3.4630	3.9358	3.3049
C2	1.5191		2.5652	1.5372	2.9733	2.5351	2.4025	1.0891	1.0955	3.4763	2.8654	2.1579	2.1646	3.3648	3.9692	3.4813	2.8020
C3	1.5191	2.5652		2.9733	1.5372	2.5351	2.4025	3.4763	2.8654	1.0891	1.0955	3.3648	3.9692	2.1579	2.1646	3.4813	2.8020
C4	2.5227	1.5372	2.9733		2.5250	1.5311	3.5252	2.1930	2.1597	3.9417	3.4008	1.0941	1.0915	2.7853	3.4766	2.1637	2.1577
C5	2.5227	2.9733	1.5372	2.5250		1.5311	3.5252	3.9417	3.4008	2.1930	2.1597	2.7853	3.4766	1.0941	1.0915	2.1637	2.1577
C6	2.9314	2.5351	2.5351	1.5311	1.5311		4.0935	3.4919	2.8168	3.4919	2.8168	2.1543	2.1711	2.1543	2.1711	1.0918	1.0950
O7	1.2175	2.4025	2.4025	3.5252	3.5252	4.0935		2.5184	3.0318	2.5184	3.0318	3.5787	4.4234	3.5787	4.4234	5.0445	4.5220
H8	2.1311	1.0891	3.4763	2.1930	3.9417	3.4919	2.5184		1.7678	4.2486	3.8388	2.4819	2.5472	4.1472	4.9821	4.3271	3.8183
H9	2.1265	1.0955	2.8654	2.1597	3.4008	2.8168	3.0318	1.7678		3.8388	2.7329	3.0563	2.4664	4.0548	4.2280	3.8036	2.6404
H10	2.1311	3.4763	1.0891	3.9417	2.1930	3.4919	2.5184	4.2486	3.8388		1.7678	4.1472	4.9821	2.4819	2.5472	4.3271	3.8183
H11	2.1265	2.8654	1.0955	3.4008	2.1597	2.8168	3.0318	3.8388	2.7329	1.7678		4.0548	4.2280	3.0563	2.4664	3.8036	2.6404
H12	2.8198	2.1579	3.3648	1.0941	2.7853	2.1543	3.5787	2.4819	3.0563	4.1472	4.0548		1.7542	2.5984	3.7801	2.4774	3.0564
H13	3.4630	2.1646	3.9692	1.0915	3.4766	2.1711	4.4234	2.5472	2.4664	4.9821	4.2280	1.7542		3.7801	4.3150	2.5003	2.4891
H14	2.8198	3.3648	2.1579	2.7853	1.0941	2.1543	3.5787	4.1472	4.0548	2.4819	3.0563	2.5984	3.7801		1.7542	2.4774	3.0564
H15	3.4630	3.9692	2.1646	3.4766	1.0915	2.1711	4.4234	4.9821	4.2280	2.5472	2.4664	3.7801	4.3150	1.7542		2.5003	2.4891
H16	3.9358	3.4813	3.4813	2.1637	2.1637	1.0918	5.0445	4.3271	3.8036	4.3271	3.8036	2.4774	2.5003	2.4774	2.5003		1.7559
H17	3.3049	2.8020	2.8020	2.1577	2.1577	1.0950	4.5220	3.8183	2.6404	3.8183	2.6404	3.0564	2.4891	3.0564	2.4891	1.7559

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.257	C1	C2	H8	108.459
C1	C2	H9	107.744	C1	C3	C5	111.257
C1	C3	H10	108.459	C1	C3	H11	107.744
C2	C1	C3	115.196	C2	C1	O7	122.402
C2	C4	C6	111.426	C2	C4	H12	109.030
C2	C4	H13	109.694	C3	C1	O7	122.402
C3	C5	C6	111.426	C3	C5	H14	109.030
C3	C5	H15	109.694	C4	C2	H8	112.109
C4	C2	H9	109.087	C4	C6	C5	111.095
C4	C6	H16	110.031	C4	C6	H17	109.378
C5	C3	H10	112.109	C5	C3	H11	109.087
C5	C6	H16	110.031	C5	C6	H17	109.378
C6	C4	H12	109.164	C6	C4	H13	110.634
C6	C5	H14	109.164	C6	C5	H15	110.634
H8	C2	H9	108.039	H10	C3	H11	108.039
H12	C4	H13	106.766	H14	C5	H15	106.766
H16	C6	H17	106.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

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

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)