CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-309.031994
Energy at 298.15K	-309.044345
HF Energy	-307.926230
Nuclear repulsion energy	310.205155

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	2992	14.10
2	A'	3182	2964	44.63
3	A'	3174	2956	42.65
4	A'	3123	2910	49.83
5	A'	3116	2902	6.63
6	A'	3111	2898	21.35
7	A'	1868	1740	193.41
8	A'	1558	1452	0.99
9	A'	1545	1440	9.12
10	A'	1527	1423	8.05
11	A'	1427	1330	4.25
12	A'	1395	1300	1.69
13	A'	1311	1222	0.43
14	A'	1283	1195	0.64
15	A'	1172	1092	0.46
16	A'	1062	989	2.03
17	A'	1033	963	1.13
18	A'	898	837	2.58
19	A'	872	813	0.21
20	A'	782	728	2.06
21	A'	678	632	1.40
22	A'	490	457	0.46
23	A'	413	385	1.24
24	A'	314	292	0.27
25	A'	96	90	4.36
26	A"	3210	2990	17.71
27	A"	3177	2960	34.69
28	A"	3122	2908	17.48
29	A"	3111	2898	4.39
30	A"	1545	1439	5.23
31	A"	1520	1416	7.49
32	A"	1432	1334	2.30
33	A"	1412	1315	9.61
34	A"	1394	1298	10.01
35	A"	1325	1234	0.69
36	A"	1281	1194	22.66
37	A"	1185	1104	12.14
38	A"	1118	1042	1.22
39	A"	1094	1019	3.52
40	A"	946	881	4.35
41	A"	933	869	1.99
42	A"	792	738	2.72
43	A"	507	472	11.67
44	A"	422	393	1.99
45	A"	190	177	0.83

Unscaled Zero Point Vibrational Energy (zpe) 34178.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 31840.7 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 MP3=FULL/6-31+G**

A	B	C
0.14007	0.08386	0.05876

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	1.083	0.000
C2	0.147	0.491	1.282
C3	0.147	0.491	-1.282
C4	0.147	-1.044	1.261
C5	0.147	-1.044	-1.261
C6	0.810	-1.599	0.000
O7	-1.208	1.991	0.000
H8	-0.430	0.885	2.116
H9	1.174	0.852	1.397
H10	-0.430	0.885	-2.116
H11	1.174	0.852	-1.397
H12	-0.885	-1.401	1.309
H13	0.647	-1.422	2.153
H14	-0.885	-1.401	-1.309
H15	0.647	-1.422	-2.153
H16	0.763	-2.689	0.000
H17	1.871	-1.331	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5126	1.5126	2.5317	2.5317	2.9405	1.2192	2.1252	2.1130	2.1252	2.1130	2.8509	3.4634	2.8509	3.4634	3.9455	3.3101
C2	1.5126		2.5644	1.5353	2.9703	2.5401	2.3939	1.0875	1.0948	3.4689	2.8922	2.1554	2.1602	3.3701	3.9634	3.4832	2.8166
C3	1.5126	2.5644		2.9703	1.5353	2.5401	2.3939	3.4689	2.8922	1.0875	1.0948	3.3701	3.9634	2.1554	2.1602	3.4832	2.8166
C4	2.5317	1.5353	2.9703		2.5213	1.5288	3.5550	2.1876	2.1609	3.9311	3.4228	1.0928	1.0903	2.7916	3.4706	2.1616	2.1547
C5	2.5317	2.9703	1.5353	2.5213		1.5288	3.5550	3.9311	3.4228	2.1876	2.1609	2.7916	3.4706	1.0928	1.0903	2.1616	2.1547
C6	2.9405	2.5401	2.5401	1.5288	1.5288		4.1186	3.4906	2.8447	3.4906	2.8447	2.1505	2.1664	2.1505	2.1664	1.0906	1.0940
O7	1.2192	2.3939	2.3939	3.5550	3.5550	4.1186		2.5110	2.9875	2.5110	2.9875	3.6502	4.4411	3.6502	4.4411	5.0777	4.5291
H8	2.1252	1.0875	3.4689	2.1876	3.9311	3.4906	2.5110		1.7577	4.2312	3.8619	2.4668	2.5460	4.1424	4.9700	4.3207	3.8311
H9	2.1130	1.0948	2.8922	2.1609	3.4228	2.8447	2.9875	1.7577		3.8619	2.7945	3.0535	2.4533	4.0790	4.2487	3.8285	2.6835
H10	2.1252	3.4689	1.0875	3.9311	2.1876	3.4906	2.5110	4.2312	3.8619		1.7577	4.1424	4.9700	2.4668	2.5460	4.3207	3.8311
H11	2.1130	2.8922	1.0948	3.4228	2.1609	2.8447	2.9875	3.8619	2.7945	1.7577		4.0790	4.2487	3.0535	2.4533	3.8285	2.6835
H12	2.8509	2.1554	3.3701	1.0928	2.7916	2.1505	3.6502	2.4668	3.0535	4.1424	4.0790		1.7492	2.6172	3.7854	2.4665	3.0513
H13	3.4634	2.1602	3.9634	1.0903	3.4706	2.1664	4.4411	2.5460	2.4533	4.9700	4.2487	1.7492		3.7854	4.3058	2.5007	2.4781
H14	2.8509	3.3701	2.1554	2.7916	1.0928	2.1505	3.6502	4.1424	4.0790	2.4668	3.0535	2.6172	3.7854		1.7492	2.4665	3.0513
H15	3.4634	3.9634	2.1602	3.4706	1.0903	2.1664	4.4411	4.9700	4.2487	2.5460	2.4533	3.7854	4.3058	1.7492		2.5007	2.4781
H16	3.9455	3.4832	3.4832	2.1616	2.1616	1.0906	5.0777	4.3207	3.8285	4.3207	3.8285	2.4665	2.5007	2.4665	2.5007		1.7527
H17	3.3101	2.8166	2.8166	2.1547	2.1547	1.0940	4.5291	3.8311	2.6835	3.8311	2.6835	3.0513	2.4781	3.0513	2.4781	1.7527

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.325	C1	C2	H8	108.541
C1	C2	H9	107.181	C1	C3	C5	112.325
C1	C3	H10	108.541	C1	C3	H11	107.181
C2	C1	C3	115.923	C2	C1	O7	122.037
C2	C4	C6	111.991	C2	C4	H12	109.036
C2	C4	H13	109.553	C3	C1	O7	122.037
C3	C5	C6	111.991	C3	C5	H14	109.036
C3	C5	H15	109.553	C4	C2	H8	111.905
C4	C2	H9	109.348	C4	C6	C5	111.100
C4	C6	H16	110.100	C4	C6	H17	109.363
C5	C3	H10	111.905	C5	C3	H11	109.348
C5	C6	H16	110.100	C5	C6	H17	109.363
C6	C4	H12	109.102	C6	C4	H13	110.496
C6	C5	H14	109.102	C6	C5	H15	110.496
H8	C2	H9	107.311	H10	C3	H11	107.311
H12	C4	H13	106.500	H14	C5	H15	106.500
H16	C6	H17	106.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)