CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.009228
Energy at 298.15K	-310.021420
HF Energy	-310.009228
Nuclear repulsion energy	309.634503

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2996	13.23
2	A'	3063	2963	47.36
3	A'	3056	2957	50.19
4	A'	3020	2921	46.17
5	A'	3007	2909	8.88
6	A'	3003	2905	12.83
7	A'	1777	1719	235.65
8	A'	1507	1458	1.40
9	A'	1494	1445	8.10
10	A'	1473	1425	7.79
11	A'	1382	1337	3.70
12	A'	1345	1301	4.35
13	A'	1275	1233	0.18
14	A'	1250	1210	1.13
15	A'	1140	1102	0.32
16	A'	1026	993	3.11
17	A'	1000	968	1.12
18	A'	876	847	3.40
19	A'	839	812	0.22
20	A'	748	724	4.54
21	A'	656	635	1.59
22	A'	480	464	0.30
23	A'	405	392	1.52
24	A'	304	294	0.23
25	A'	91	88	3.97
26	A"	3095	2994	22.02
27	A"	3059	2959	37.85
28	A"	3017	2919	16.39
29	A"	3000	2903	1.89
30	A"	1493	1445	4.99
31	A"	1464	1417	8.37
32	A"	1378	1333	0.53
33	A"	1372	1328	4.47
34	A"	1336	1292	10.65
35	A"	1291	1249	1.42
36	A"	1242	1202	25.31
37	A"	1132	1095	19.46
38	A"	1079	1044	0.51
39	A"	1063	1029	7.25
40	A"	918	889	2.74
41	A"	895	866	3.18
42	A"	760	736	5.26
43	A"	492	476	9.30
44	A"	419	405	2.31
45	A"	176	170	0.75

Unscaled Zero Point Vibrational Energy (zpe) 32995.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 31923.2 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 B3LYP/aug-cc-pVTZ

A	B	C
0.14071	0.08304	0.05809

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	1.091	0.000
C2	0.146	0.490	1.281
C3	0.146	0.490	-1.281
C4	0.146	-1.046	1.261
C5	0.146	-1.046	-1.261
C6	0.804	-1.604	0.000
O7	-1.202	1.995	0.000
H8	-0.430	0.887	2.119
H9	1.176	0.852	1.399
H10	-0.430	0.887	-2.119
H11	1.176	0.852	-1.399
H12	-0.889	-1.402	1.312
H13	0.646	-1.426	2.156
H14	-0.889	-1.402	-1.312
H15	0.646	-1.426	-2.156
H16	0.753	-2.697	0.000
H17	1.870	-1.343	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5123	1.5123	2.5374	2.5374	2.9473	1.2165	2.1289	2.1121	2.1289	2.1121	2.8615	3.4717	2.8615	3.4717	3.9562	3.3199
C2	1.5123		2.5622	1.5361	2.9697	2.5422	2.3920	1.0909	1.0981	3.4709	2.8940	2.1571	2.1653	3.3732	3.9667	3.4886	2.8239
C3	1.5123	2.5622		2.9697	1.5361	2.5422	2.3920	3.4709	2.8940	1.0909	1.0981	3.3732	3.9667	2.1571	2.1653	3.4886	2.8239
C4	2.5374	1.5361	2.9697		2.5211	1.5281	3.5568	2.1911	2.1635	3.9349	3.4256	1.0958	1.0939	2.7960	3.4735	2.1646	2.1564
C5	2.5374	2.9697	1.5361	2.5211		1.5281	3.5568	3.9349	3.4256	2.1911	2.1635	2.7960	3.4735	1.0958	1.0939	2.1646	2.1564
C6	2.9473	2.5422	2.5422	1.5281	1.5281		4.1209	3.4953	2.8509	3.4953	2.8509	2.1521	2.1686	2.1521	2.1686	1.0941	1.0970
O7	1.2165	2.3920	2.3920	3.5568	3.5568	4.1209		2.5126	2.9863	2.5126	2.9863	3.6554	4.4462	3.6554	4.4462	5.0832	4.5363
H8	2.1289	1.0909	3.4709	2.1911	3.9349	3.4953	2.5126		1.7603	4.2373	3.8672	2.4695	2.5514	4.1497	4.9776	4.3280	3.8405
H9	2.1121	1.0981	2.8940	2.1635	3.4256	2.8509	2.9863	1.7603		3.8672	2.7981	3.0581	2.4580	4.0861	4.2550	3.8381	2.6935
H10	2.1289	3.4709	1.0909	3.9349	2.1911	3.4953	2.5126	4.2373	3.8672		1.7603	4.1497	4.9776	2.4695	2.5514	4.3280	3.8405
H11	2.1121	2.8940	1.0981	3.4256	2.1635	2.8509	2.9863	3.8672	2.7981	1.7603		4.0861	4.2550	3.0581	2.4580	3.8381	2.6935
H12	2.8615	2.1571	3.3732	1.0958	2.7960	2.1521	3.6554	2.4695	3.0581	4.1497	4.0861		1.7520	2.6246	3.7927	2.4690	3.0559
H13	3.4717	2.1653	3.9667	1.0939	3.4735	2.1686	4.4462	2.5514	2.4580	4.9776	4.2550	1.7520		3.7927	4.3110	2.5045	2.4799
H14	2.8615	3.3732	2.1571	2.7960	1.0958	2.1521	3.6554	4.1497	4.0861	2.4695	3.0581	2.6246	3.7927		1.7520	2.4690	3.0559
H15	3.4717	3.9667	2.1653	3.4735	1.0939	2.1686	4.4462	4.9776	4.2550	2.5514	2.4580	3.7927	4.3110	1.7520		2.5045	2.4799
H16	3.9562	3.4886	3.4886	2.1646	2.1646	1.0941	5.0832	4.3280	3.8381	4.3280	3.8381	2.4690	2.5045	2.4690	2.5045		1.7555
H17	3.3199	2.8239	2.8239	2.1564	2.1564	1.0970	4.5363	3.8405	2.6935	3.8405	2.6935	3.0559	2.4799	3.0559	2.4799	1.7555

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.687	C1	C2	H8	108.649
C1	C2	H9	106.948	C1	C3	C5	112.687
C1	C3	H10	108.649	C1	C3	H11	106.948
C2	C1	C3	115.807	C2	C1	O7	122.096
C2	C4	C6	112.124	C2	C4	H12	108.948
C2	C4	H13	109.691	C3	C1	O7	122.096
C3	C5	C6	112.124	C3	C5	H14	108.948
C3	C5	H15	109.691	C4	C2	H8	111.926
C4	C2	H9	109.304	C4	C6	C5	111.155
C4	C6	H16	110.174	C4	C6	H17	109.365
C5	C3	H10	111.926	C5	C3	H11	109.304
C5	C6	H16	110.174	C5	C6	H17	109.365
C6	C4	H12	109.101	C6	C4	H13	110.505
C6	C5	H14	109.101	C6	C5	H15	110.505
H8	C2	H9	107.056	H10	C3	H11	107.056
H12	C4	H13	106.287	H14	C5	H15	106.287
H16	C6	H17	106.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)