CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-308.705562
Energy at 298.15K	-308.718048
HF Energy	-307.905463
Nuclear repulsion energy	311.041954

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3005	16.02
2	A'	3224	2978	46.58
3	A'	3215	2970	44.20
4	A'	3171	2929	40.18
5	A'	3163	2922	9.92
6	A'	3159	2918	17.96
7	A'	1950	1801	205.83
8	A'	1614	1491	0.95
9	A'	1598	1476	10.13
10	A'	1578	1458	8.78
11	A'	1478	1365	3.57
12	A'	1448	1337	1.07
13	A'	1357	1254	0.66
14	A'	1329	1228	0.55
15	A'	1216	1123	0.62
16	A'	1093	1010	1.90
17	A'	1066	984	0.83
18	A'	928	857	2.66
19	A'	897	828	0.21
20	A'	804	743	1.70
21	A'	697	644	2.24
22	A'	507	468	0.54
23	A'	424	392	1.26
24	A'	323	299	0.32
25	A'	98	91	3.77
26	A"	3252	3004	16.25
27	A"	3219	2973	35.31
28	A"	3169	2927	17.04
29	A"	3156	2915	2.99
30	A"	1598	1477	6.01
31	A"	1571	1451	7.74
32	A"	1486	1372	2.65
33	A"	1460	1349	13.56
34	A"	1448	1338	8.93
35	A"	1369	1265	0.29
36	A"	1324	1223	27.42
37	A"	1230	1136	15.11
38	A"	1149	1061	1.19
39	A"	1130	1044	4.19
40	A"	976	902	5.71
41	A"	961	888	2.65
42	A"	817	755	2.45
43	A"	520	480	13.60
44	A"	435	402	2.61
45	A"	195	180	0.88

Unscaled Zero Point Vibrational Energy (zpe) 35026.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 32353.6 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 CID/6-31G*

A	B	C
0.14138	0.08412	0.05886

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.415	-1.071	0.000
C2	-0.160	-0.502	1.277
C3	-0.160	-0.502	-1.277
C4	-0.160	1.029	1.258
C5	-0.160	1.029	-1.258
C6	-0.832	1.572	0.000
O7	1.272	-1.919	0.000
H8	0.404	-0.900	2.116
H9	-1.189	-0.860	1.366
H10	0.404	-0.900	-2.116
H11	-1.189	-0.860	-1.366
H12	0.870	1.388	1.299
H13	-0.656	1.406	2.150
H14	0.870	1.388	-1.299
H15	-0.656	1.406	-2.150
H16	-0.799	2.661	0.000
H17	-1.887	1.291	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5120	1.5120	2.5149	2.5149	2.9225	1.2056	2.1225	2.1173	2.1225	2.1173	2.8176	3.4511	2.8176	3.4511	3.9244	3.2980
C2	1.5120		2.5545	1.5315	2.9615	2.5266	2.3856	1.0862	1.0927	3.4624	2.8589	2.1520	2.1564	3.3568	3.9543	3.4702	2.7975
C3	1.5120	2.5545		2.9615	1.5315	2.5266	2.3856	3.4624	2.8589	1.0862	1.0927	3.3568	3.9543	2.1520	2.1564	3.4702	2.7975
C4	2.5149	1.5315	2.9615		2.5153	1.5255	3.5111	2.1861	2.1540	3.9270	3.3929	1.0911	1.0887	2.7795	3.4646	2.1566	2.1520
C5	2.5149	2.9615	1.5315	2.5153		1.5255	3.5111	3.9270	3.3929	2.1861	2.1540	2.7795	3.4646	1.0911	1.0887	2.1566	2.1520
C6	2.9225	2.5266	2.5266	1.5255	1.5255		4.0762	3.4808	2.8123	3.4808	2.8123	2.1485	2.1640	2.1485	2.1640	1.0892	1.0920
O7	1.2056	2.3856	2.3856	3.5111	3.5111	4.0762		2.5034	3.0070	2.5034	3.0070	3.5757	4.4048	3.5757	4.4048	5.0266	4.5034
H8	2.1225	1.0862	3.4624	2.1861	3.9270	3.4808	2.5034		1.7607	4.2312	3.8289	2.4735	2.5390	4.1366	4.9643	4.3134	3.8111
H9	2.1173	1.0927	2.8589	2.1540	3.3929	2.8123	3.0070	1.7607		3.8289	2.7322	3.0484	2.4565	4.0486	4.2173	3.7966	2.6418
H10	2.1225	3.4624	1.0862	3.9270	2.1861	3.4808	2.5034	4.2312	3.8289		1.7607	4.1366	4.9643	2.4735	2.5390	4.3134	3.8111
H11	2.1173	2.8589	1.0927	3.3929	2.1540	2.8123	3.0070	3.8289	2.7322	1.7607		4.0486	4.2173	3.0484	2.4565	3.7966	2.6418
H12	2.8176	2.1520	3.3568	1.0911	2.7795	2.1485	3.5757	2.4735	3.0484	4.1366	4.0486		1.7476	2.5982	3.7721	2.4685	3.0488
H13	3.4511	2.1564	3.9543	1.0887	3.4646	2.1640	4.4048	2.5390	2.4565	4.9643	4.2173	1.7476		3.7721	4.3009	2.4937	2.4803
H14	2.8176	3.3568	2.1520	2.7795	1.0911	2.1485	3.5757	4.1366	4.0486	2.4735	3.0484	2.5982	3.7721		1.7476	2.4685	3.0488
H15	3.4511	3.9543	2.1564	3.4646	1.0887	2.1640	4.4048	4.9643	4.2173	2.5390	2.4565	3.7721	4.3009	1.7476		2.4937	2.4803
H16	3.9244	3.4702	3.4702	2.1566	2.1566	1.0892	5.0266	4.3134	3.7966	4.3134	3.7966	2.4685	2.4937	2.4685	2.4937		1.7494
H17	3.2980	2.7975	2.7975	2.1520	2.1520	1.0920	4.5034	3.8111	2.6418	3.8111	2.6418	3.0488	2.4803	3.0488	2.4803	1.7494

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.443	C1	C2	H8	108.436
C1	C2	H9	107.665	C1	C3	C5	111.443
C1	C3	H10	108.436	C1	C3	H11	107.665
C2	C1	C3	115.283	C2	C1	O7	122.358
C2	C4	C6	111.486	C2	C4	H12	109.126
C2	C4	H13	109.608	C3	C1	O7	122.358
C3	C5	C6	111.486	C3	C5	H14	109.126
C3	C5	H15	109.608	C4	C2	H8	112.132
C4	C2	H9	109.191	C4	C6	C5	111.061
C4	C6	H16	110.022	C4	C6	H17	109.489
C5	C3	H10	112.132	C5	C3	H11	109.191
C5	C6	H16	110.022	C5	C6	H17	109.489
C6	C4	H12	109.271	C6	C4	H13	110.629
C6	C5	H14	109.271	C6	C5	H15	110.629
H8	C2	H9	107.809	H10	C3	H11	107.809
H12	C4	H13	106.587	H14	C5	H15	106.587
H16	C6	H17	106.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

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

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)