CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-309.025195
Energy at 298.15K	-309.037489
HF Energy	-307.964749
Nuclear repulsion energy	309.392603

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2988	18.99
2	A'	3101	2962	47.48
3	A'	3093	2954	39.88
4	A'	3048	2911	47.59
5	A'	3043	2906	4.38
6	A'	3038	2901	19.86
7	A'	1863	1779	160.55
8	A'	1545	1476	1.86
9	A'	1530	1462	12.39
10	A'	1513	1445	9.01
11	A'	1408	1345	1.76
12	A'	1382	1319	2.76
13	A'	1303	1245	0.25
14	A'	1278	1220	0.93
15	A'	1162	1110	0.65
16	A'	1052	1005	2.13
17	A'	1021	975	1.68
18	A'	887	847	3.14
19	A'	863	824	0.58
20	A'	771	736	2.19
21	A'	672	642	1.56
22	A'	487	466	0.28
23	A'	407	389	0.89
24	A'	310	296	0.16
25	A'	97	93	2.97
26	A"	3127	2987	17.29
27	A"	3096	2957	34.03
28	A"	3047	2910	16.66
29	A"	3038	2901	6.63
30	A"	1530	1461	7.69
31	A"	1506	1438	9.64
32	A"	1416	1352	2.81
33	A"	1394	1332	11.10
34	A"	1382	1320	11.85
35	A"	1316	1257	0.04
36	A"	1268	1211	20.69
37	A"	1180	1127	14.66
38	A"	1107	1058	1.45
39	A"	1087	1038	5.37
40	A"	935	893	9.07
41	A"	924	883	0.71
42	A"	781	746	2.97
43	A"	505	482	11.45
44	A"	414	395	2.05
45	A"	189	180	0.67

Unscaled Zero Point Vibrational Energy (zpe) 33620.9 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 32111.3 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 CCD/6-311G*

A	B	C
0.13923	0.08352	0.05847

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

Geometric Data calculated at CCD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	-1.076	0.000
C2	-0.168	-0.511	1.284
C3	-0.168	-0.511	-1.284
C4	-0.168	1.029	1.265
C5	-0.168	1.029	-1.265
C6	-0.841	1.575	0.000
O7	1.308	-1.899	0.000
H8	0.397	-0.914	2.130
H9	-1.205	-0.872	1.369
H10	0.397	-0.914	-2.130
H11	-1.205	-0.872	-1.369
H12	0.870	1.389	1.309
H13	-0.669	1.409	2.164
H14	0.870	1.389	-1.309
H15	-0.669	1.409	-2.164
H16	-0.806	2.672	0.000
H17	-1.905	1.294	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5220	1.5220	2.5259	2.5259	2.9370	1.2086	2.1360	2.1367	2.1360	2.1367	2.8262	3.4718	2.8262	3.4718	3.9444	3.3227
C2	1.5220		2.5671	1.5397	2.9777	2.5399	2.3989	1.0946	1.1010	3.4831	2.8702	2.1648	2.1711	3.3776	3.9779	3.4907	2.8149
C3	1.5220	2.5671		2.9777	1.5397	2.5399	2.3989	3.4831	2.8702	1.0946	1.1010	3.3776	3.9779	2.1648	2.1711	3.4907	2.8149
C4	2.5259	1.5397	2.9777		2.5304	1.5336	3.5147	2.2002	2.1674	3.9521	3.4093	1.0995	1.0972	2.7991	3.4865	2.1698	2.1653
C5	2.5259	2.9777	1.5397	2.5304		1.5336	3.5147	3.9521	3.4093	2.2002	2.1674	2.7991	3.4865	1.0995	1.0972	2.1698	2.1653
C6	2.9370	2.5399	2.5399	1.5336	1.5336		4.0852	3.5020	2.8271	3.5020	2.8271	2.1624	2.1771	2.1624	2.1771	1.0975	1.1005
O7	1.2086	2.3989	2.3989	3.5147	3.5147	4.0852		2.5172	3.0403	2.5172	3.0403	3.5660	4.4204	3.5660	4.4204	5.0365	4.5305
H8	2.1360	1.0946	3.4831	2.2002	3.9521	3.5020	2.5172		1.7742	4.2594	3.8478	2.4897	2.5567	4.1655	4.9971	4.3408	3.8359
H9	2.1367	1.1010	2.8702	2.1674	3.4093	2.8271	3.0403	1.7742		3.8478	2.7370	3.0688	2.4746	4.0724	4.2390	3.8198	2.6564
H10	2.1360	3.4831	1.0946	3.9521	2.2002	3.5020	2.5172	4.2594	3.8478		1.7742	4.1655	4.9971	2.4897	2.5567	4.3408	3.8359
H11	2.1367	2.8702	1.1010	3.4093	2.1674	2.8271	3.0403	3.8478	2.7370	1.7742		4.0724	4.2390	3.0688	2.4746	3.8198	2.6564
H12	2.8262	2.1648	3.3776	1.0995	2.7991	2.1624	3.5660	2.4897	3.0688	4.1655	4.0724		1.7607	2.6185	3.7991	2.4839	3.0698
H13	3.4718	2.1711	3.9779	1.0972	3.4865	2.1771	4.4204	2.5567	2.4746	4.9971	4.2390	1.7607		3.7991	4.3280	2.5091	2.4946
H14	2.8262	3.3776	2.1648	2.7991	1.0995	2.1624	3.5660	4.1655	4.0724	2.4897	3.0688	2.6185	3.7991		1.7607	2.4839	3.0698
H15	3.4718	3.9779	2.1711	3.4865	1.0972	2.1771	4.4204	4.9971	4.2390	2.5567	2.4746	3.7991	4.3280	1.7607		2.5091	2.4946
H16	3.9444	3.4907	3.4907	2.1698	2.1698	1.0975	5.0365	4.3408	3.8198	4.3408	3.8198	2.4839	2.5091	2.4839	2.5091		1.7622
H17	3.3227	2.8149	2.8149	2.1653	2.1653	1.1005	4.5305	3.8359	2.6564	3.8359	2.6564	3.0698	2.4946	3.0698	2.4946	1.7622

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.170	C1	C2	H8	108.326
C1	C2	H9	108.020	C1	C3	C5	111.170
C1	C3	H10	108.326	C1	C3	H11	108.020
C2	C1	C3	114.980	C2	C1	O7	122.507
C2	C4	C6	111.470	C2	C4	H12	109.079
C2	C4	H13	109.703	C3	C1	O7	122.507
C3	C5	C6	111.470	C3	C5	H14	109.079
C3	C5	H15	109.703	C4	C2	H8	112.171
C4	C2	H9	109.194	C4	C6	C5	111.176
C4	C6	H16	110.003	C4	C6	H17	109.477
C5	C3	H10	112.171	C5	C3	H11	109.194
C5	C6	H16	110.003	C5	C6	H17	109.477
C6	C4	H12	109.307	C6	C4	H13	110.599
C6	C5	H14	109.307	C6	C5	H15	110.599
H8	C2	H9	107.820	H10	C3	H11	107.820
H12	C4	H13	106.548	H14	C5	H15	106.548
H16	C6	H17	106.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: CCD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)