CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-308.968820
Energy at 298.15K	-308.981134
HF Energy	-307.918993
Nuclear repulsion energy	310.533336

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3000	15.86
2	A'	3188	2979	37.74
3	A'	3178	2969	28.59
4	A'	3124	2919	36.14
5	A'	3118	2914	4.98
6	A'	3115	2911	20.62
7	A'	1791	1674	109.60
8	A'	1560	1458	0.92
9	A'	1546	1444	9.30
10	A'	1526	1426	6.74
11	A'	1420	1326	5.12
12	A'	1386	1295	2.53
13	A'	1308	1222	0.01
14	A'	1280	1196	0.50
15	A'	1162	1086	0.64
16	A'	1062	992	1.92
17	A'	1032	964	0.93
18	A'	896	837	3.04
19	A'	875	818	0.16
20	A'	780	729	2.50
21	A'	674	630	1.01
22	A'	489	457	0.32
23	A'	412	385	0.79
24	A'	315	294	0.18
25	A'	94	88	2.53
26	A"	3209	2999	12.33
27	A"	3183	2974	26.12
28	A"	3123	2918	18.81
29	A"	3114	2909	4.64
30	A"	1545	1443	4.44
31	A"	1519	1419	6.24
32	A"	1427	1333	1.33
33	A"	1406	1314	12.87
34	A"	1387	1296	12.34
35	A"	1325	1238	0.00
36	A"	1272	1188	24.29
37	A"	1181	1103	15.02
38	A"	1120	1046	1.85
39	A"	1092	1020	4.53
40	A"	945	883	5.81
41	A"	934	873	0.67
42	A"	790	738	3.67
43	A"	498	465	10.61
44	A"	415	388	1.94
45	A"	191	178	0.80

Unscaled Zero Point Vibrational Energy (zpe) 34105.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 31868.3 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 MP2=FULL/6-31G**

A	B	C
0.14039	0.08403	0.05910

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	-1.062	0.000
C2	-0.175	-0.512	1.275
C3	-0.175	-0.512	-1.275
C4	-0.175	1.021	1.257
C5	-0.175	1.021	-1.257
C6	-0.852	1.558	0.000
O7	1.346	-1.874	0.000
H8	0.380	-0.913	2.121
H9	-1.208	-0.867	1.343
H10	0.380	-0.913	-2.121
H11	-1.208	-0.867	-1.343
H12	0.857	1.377	1.289
H13	-0.667	1.400	2.153
H14	0.857	1.377	-1.289
H15	-0.667	1.400	-2.153
H16	-0.831	2.649	0.000
H17	-1.905	1.262	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5133	1.5133	2.5063	2.5063	2.9157	1.2269	2.1266	2.1241	2.1266	2.1241	2.7918	3.4490	2.7918	3.4490	3.9181	3.2913
C2	1.5133		2.5503	1.5334	2.9603	2.5242	2.4073	1.0881	1.0939	3.4643	2.8365	2.1527	2.1612	3.3478	3.9564	3.4710	2.7862
C3	1.5133	2.5503		2.9603	1.5334	2.5242	2.4073	3.4643	2.8365	1.0881	1.0939	3.3478	3.9564	2.1527	2.1612	3.4710	2.7862
C4	2.5063	1.5334	2.9603		2.5143	1.5256	3.5037	2.1901	2.1535	3.9321	3.3749	1.0925	1.0903	2.7702	3.4664	2.1587	2.1515
C5	2.5063	2.9603	1.5334	2.5143		1.5256	3.5037	3.9321	3.3749	2.1901	2.1535	2.7702	3.4664	1.0925	1.0903	2.1587	2.1515
C6	2.9157	2.5242	2.5242	1.5256	1.5256		4.0760	3.4822	2.7948	3.4822	2.7948	2.1486	2.1669	2.1486	2.1669	1.0906	1.0935
O7	1.2269	2.4073	2.4073	3.5037	3.5037	4.0760		2.5209	3.0562	2.5209	3.0562	3.5308	4.4058	3.5308	4.4058	5.0196	4.5165
H8	2.1266	1.0881	3.4643	2.1901	3.9321	3.4822	2.5209		1.7684	4.2417	3.8104	2.4831	2.5398	4.1351	4.9716	4.3190	3.8008
H9	2.1241	1.0939	2.8365	2.1535	3.3749	2.7948	3.0562	1.7684		3.8104	2.6856	3.0497	2.4675	4.0278	4.2016	3.7821	2.6112
H10	2.1266	3.4643	1.0881	3.9321	2.1901	3.4822	2.5209	4.2417	3.8104		1.7684	4.1351	4.9716	2.4831	2.5398	4.3190	3.8008
H11	2.1241	2.8365	1.0939	3.3749	2.1535	2.7948	3.0562	3.8104	2.6856	1.7684		4.0278	4.2016	3.0497	2.4675	3.7821	2.6112
H12	2.7918	2.1527	3.3478	1.0925	2.7702	2.1486	3.5308	2.4831	3.0497	4.1351	4.0278		1.7527	2.5775	3.7645	2.4759	3.0500
H13	3.4490	2.1612	3.9564	1.0903	3.4664	2.1669	4.4058	2.5398	2.4675	4.9716	4.2016	1.7527		3.7645	4.3063	2.4943	2.4873
H14	2.7918	3.3478	2.1527	2.7702	1.0925	2.1486	3.5308	4.1351	4.0278	2.4831	3.0497	2.5775	3.7645		1.7527	2.4759	3.0500
H15	3.4490	3.9564	2.1612	3.4664	1.0903	2.1669	4.4058	4.9716	4.2016	2.5398	2.4675	3.7645	4.3063	1.7527		2.4943	2.4873
H16	3.9181	3.4710	3.4710	2.1587	2.1587	1.0906	5.0196	4.3190	3.7821	4.3190	3.7821	2.4759	2.4943	2.4759	2.4943		1.7541
H17	3.2913	2.7862	2.7862	2.1515	2.1515	1.0935	4.5165	3.8008	2.6112	3.8008	2.6112	3.0500	2.4873	3.0500	2.4873	1.7541

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.697	C1	C2	H8	108.557
C1	C2	H9	108.035	C1	C3	C5	110.697
C1	C3	H10	108.557	C1	C3	H11	108.035
C2	C1	C3	114.831	C2	C1	O7	122.579
C2	C4	C6	111.214	C2	C4	H12	108.975
C2	C4	H13	109.769	C3	C1	O7	122.579
C3	C5	C6	111.214	C3	C5	H14	108.975
C3	C5	H15	109.769	C4	C2	H8	112.205
C4	C2	H9	108.954	C4	C6	C5	110.980
C4	C6	H16	110.093	C4	C6	H17	109.359
C5	C3	H10	112.205	C5	C3	H11	108.954
C5	C6	H16	110.093	C5	C6	H17	109.359
C6	C4	H12	109.183	C6	C4	H13	110.758
C6	C5	H14	109.183	C6	C5	H15	110.758
H8	C2	H9	108.277	H10	C3	H11	108.277
H12	C4	H13	106.824	H14	C5	H15	106.824
H16	C6	H17	106.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)