CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-309.914667
Energy at 298.15K	-309.926818
HF Energy	-309.914667
Nuclear repulsion energy	309.001098

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2998	17.09
2	A'	3075	2968	47.71
3	A'	3068	2961	45.22
4	A'	3027	2921	42.04
5	A'	3014	2909	9.27
6	A'	3012	2907	15.74
7	A'	1817	1754	185.80
8	A'	1504	1451	0.57
9	A'	1489	1437	6.75
10	A'	1469	1418	5.47
11	A'	1379	1331	6.77
12	A'	1343	1296	2.81
13	A'	1269	1225	0.08
14	A'	1245	1202	0.52
15	A'	1137	1098	0.42
16	A'	1026	990	2.76
17	A'	1002	967	0.55
18	A'	874	843	2.87
19	A'	842	813	0.13
20	A'	749	723	3.41
21	A'	656	634	1.39
22	A'	476	459	0.30
23	A'	402	388	1.17
24	A'	303	292	0.21
25	A'	97	94	2.57
26	A"	3105	2996	21.22
27	A"	3070	2963	35.54
28	A"	3024	2919	17.86
29	A"	3008	2903	2.62
30	A"	1489	1437	3.12
31	A"	1461	1410	5.45
32	A"	1378	1330	0.13
33	A"	1367	1319	8.39
34	A"	1334	1287	10.29
35	A"	1287	1242	0.26
36	A"	1235	1192	30.09
37	A"	1128	1089	19.45
38	A"	1081	1043	0.69
39	A"	1057	1020	6.98
40	A"	918	886	3.36
41	A"	896	864	2.37
42	A"	759	733	4.88
43	A"	488	471	9.56
44	A"	412	398	2.27
45	A"	176	170	0.80

Unscaled Zero Point Vibrational Energy (zpe) 33028.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31872.1 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/6-31G(2df,p)

A	B	C
0.13982	0.08281	0.05800

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	1.084	0.000
C2	0.161	0.504	1.284
C3	0.161	0.504	-1.284
C4	0.161	-1.038	1.266
C5	0.161	-1.038	-1.266
C6	0.833	-1.587	0.000
O7	-1.275	1.939	0.000
H8	-0.398	0.907	2.132
H9	1.198	0.859	1.367
H10	-0.398	0.907	-2.132
H11	1.198	0.859	-1.367
H12	-0.876	-1.397	1.311
H13	0.660	-1.417	2.164
H14	-0.876	-1.397	-1.311
H15	0.660	-1.417	-2.164
H16	0.798	-2.681	0.000
H17	1.896	-1.307	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5237	1.5237	2.5384	2.5384	2.9497	1.2093	2.1392	2.1304	2.1392	2.1304	2.8430	3.4790	2.8430	3.4790	3.9576	3.3287
C2	1.5237		2.5675	1.5425	2.9796	2.5436	2.4018	1.0926	1.0998	3.4843	2.8689	2.1656	2.1711	3.3793	3.9780	3.4930	2.8176
C3	1.5237	2.5675		2.9796	1.5425	2.5436	2.4018	3.4843	2.8689	1.0926	1.0998	3.3793	3.9780	2.1656	2.1711	3.4930	2.8176
C4	2.5384	1.5425	2.9796		2.5313	1.5342	3.5393	2.2016	2.1650	3.9546	3.4072	1.0978	1.0951	2.8001	3.4862	2.1697	2.1641
C5	2.5384	2.9796	1.5425	2.5313		1.5342	3.5393	3.9546	3.4072	2.2016	2.1650	2.8001	3.4862	1.0978	1.0951	2.1697	2.1641
C6	2.9497	2.5436	2.5436	1.5342	1.5342		4.1074	3.5038	2.8257	3.5038	2.8257	2.1615	2.1773	2.1615	2.1773	1.0954	1.0989
O7	1.2093	2.4018	2.4018	3.5393	3.5393	4.1074		2.5256	3.0257	2.5256	3.0257	3.6062	4.4370	3.6062	4.4370	5.0639	4.5378
H8	2.1392	1.0926	3.4843	2.2016	3.9546	3.5038	2.5256		1.7704	4.2635	3.8463	2.4925	2.5537	4.1699	4.9972	4.3419	3.8351
H9	2.1304	1.0998	2.8689	2.1650	3.4072	2.8257	3.0257	1.7704		3.8463	2.7347	3.0653	2.4707	4.0699	4.2354	3.8165	2.6552
H10	2.1392	3.4843	1.0926	3.9546	2.2016	3.5038	2.5256	4.2635	3.8463		1.7704	4.1699	4.9972	2.4925	2.5537	4.3419	3.8351
H11	2.1304	2.8689	1.0998	3.4072	2.1650	2.8257	3.0257	3.8463	2.7347	1.7704		4.0699	4.2354	3.0653	2.4707	3.8165	2.6552
H12	2.8430	2.1656	3.3793	1.0978	2.8001	2.1615	3.6062	2.4925	3.0653	4.1699	4.0699		1.7570	2.6213	3.7988	2.4836	3.0668
H13	3.4790	2.1711	3.9780	1.0951	3.4862	2.1773	4.4370	2.5537	2.4707	4.9972	4.2354	1.7570		3.7988	4.3276	2.5100	2.4940
H14	2.8430	3.3793	2.1656	2.8001	1.0978	2.1615	3.6062	4.1699	4.0699	2.4925	3.0653	2.6213	3.7988		1.7570	2.4836	3.0668
H15	3.4790	3.9780	2.1711	3.4862	1.0951	2.1773	4.4370	4.9972	4.2354	2.5537	2.4707	3.7988	4.3276	1.7570		2.5100	2.4940
H16	3.9576	3.4930	3.4930	2.1697	2.1697	1.0954	5.0639	4.3419	3.8165	4.3419	3.8165	2.4836	2.5100	2.4836	2.5100		1.7585
H17	3.3287	2.8176	2.8176	2.1641	2.1641	1.0989	4.5378	3.8351	2.6552	3.8351	2.6552	3.0668	2.4940	3.0668	2.4940	1.7585

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.766	C1	C2	H8	108.582
C1	C2	H9	107.492	C1	C3	C5	111.766
C1	C3	H10	108.582	C1	C3	H11	107.492
C2	C1	C3	114.818	C2	C1	O7	122.591
C2	C4	C6	111.531	C2	C4	H12	109.050
C2	C4	H13	109.635	C3	C1	O7	122.591
C3	C5	C6	111.531	C3	C5	H14	109.050
C3	C5	H15	109.635	C4	C2	H8	112.211
C4	C2	H9	108.889	C4	C6	C5	111.169
C4	C6	H16	110.078	C4	C6	H17	109.438
C5	C3	H10	112.211	C5	C3	H11	108.889
C5	C6	H16	110.078	C5	C6	H17	109.438
C6	C4	H12	109.296	C6	C4	H13	110.697
C6	C5	H14	109.296	C6	C5	H15	110.697
H8	C2	H9	107.713	H10	C3	H11	107.713
H12	C4	H13	106.490	H14	C5	H15	106.490
H16	C6	H17	106.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)