CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-309.275162
Energy at 298.15K	-309.287421
HF Energy	-308.013534
Nuclear repulsion energy	311.060194

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3003	10.15
2	A'	3125	2978	30.47
3	A'	3117	2970	29.97
4	A'	3066	2922	39.14
5	A'	3061	2917	2.17
6	A'	3053	2909	16.77
7	A'	1747	1665	158.63
8	A'	1515	1444	1.76
9	A'	1501	1430	10.13
10	A'	1484	1414	7.84
11	A'	1379	1314	2.77
12	A'	1347	1284	5.49
13	A'	1278	1218	0.10
14	A'	1251	1192	1.27
15	A'	1139	1085	0.92
16	A'	1044	995	2.20
17	A'	1014	966	1.37
18	A'	879	837	2.95
19	A'	861	820	0.39
20	A'	770	733	3.47
21	A'	671	640	1.13
22	A'	482	459	0.30
23	A'	407	388	0.95
24	A'	308	294	0.23
25	A'	93	88	3.57
26	A"	3150	3002	12.73
27	A"	3122	2974	25.89
28	A"	3064	2920	12.46
29	A"	3057	2913	6.86
30	A"	1501	1430	5.92
31	A"	1476	1406	8.29
32	A"	1382	1317	2.20
33	A"	1374	1309	8.76
34	A"	1347	1283	12.89
35	A"	1299	1238	0.39
36	A"	1248	1189	18.04
37	A"	1149	1095	12.28
38	A"	1098	1047	1.71
39	A"	1068	1018	4.49
40	A"	928	885	5.04
41	A"	915	872	0.92
42	A"	775	739	4.23
43	A"	497	473	9.69
44	A"	408	389	1.77
45	A"	184	175	0.84

Unscaled Zero Point Vibrational Energy (zpe) 33391.2 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 31818.4 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/aug-cc-pVTZ

A	B	C
0.14013	0.08467	0.05963

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	1.081	0.000
C2	0.148	0.489	1.276
C3	0.148	0.489	-1.276
C4	0.148	-1.042	1.255
C5	0.148	-1.042	-1.255
C6	0.816	-1.591	0.000
O7	-1.220	1.985	0.000
H8	-0.428	0.884	2.113
H9	1.178	0.849	1.387
H10	-0.428	0.884	-2.113
H11	1.178	0.849	-1.387
H12	-0.885	-1.401	1.298
H13	0.648	-1.421	2.149
H14	-0.885	-1.401	-1.298
H15	0.648	-1.421	-2.149
H16	0.773	-2.683	0.000
H17	1.876	-1.315	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5082	1.5082	2.5253	2.5253	2.9335	1.2244	2.1223	2.1095	2.1223	2.1095	2.8437	3.4595	2.8437	3.4595	3.9412	3.3009
C2	1.5082		2.5527	1.5310	2.9579	2.5298	2.3961	1.0901	1.0966	3.4605	2.8782	2.1539	2.1587	3.3564	3.9536	3.4756	2.8048
C3	1.5082	2.5527		2.9579	1.5310	2.5298	2.3961	3.4605	2.8782	1.0901	1.0966	3.3564	3.9536	2.1539	2.1587	3.4756	2.8048
C4	2.5253	1.5310	2.9579		2.5093	1.5234	3.5513	2.1861	2.1577	3.9221	3.4083	1.0945	1.0925	2.7770	3.4610	2.1581	2.1525
C5	2.5253	2.9579	1.5310	2.5093		1.5234	3.5513	3.9221	3.4083	2.1861	2.1577	2.7770	3.4610	1.0945	1.0925	2.1581	2.1525
C6	2.9335	2.5298	2.5298	1.5234	1.5234		4.1151	3.4839	2.8305	3.4839	2.8305	2.1475	2.1622	2.1475	2.1622	1.0927	1.0958
O7	1.2244	2.3961	2.3961	3.5513	3.5513	4.1151		2.5108	2.9942	2.5108	2.9942	3.6419	4.4400	3.6419	4.4400	5.0760	4.5252
H8	2.1223	1.0901	3.4605	2.1861	3.9221	3.4839	2.5108		1.7626	4.2257	3.8509	2.4688	2.5446	4.1309	4.9636	4.3165	3.8221
H9	2.1095	1.0966	2.8782	2.1577	3.4083	2.8305	2.9942	1.7626		3.8509	2.7741	3.0541	2.4531	4.0656	4.2357	3.8166	2.6638
H10	2.1223	3.4605	1.0901	3.9221	2.1861	3.4839	2.5108	4.2257	3.8509		1.7626	4.1309	4.9636	2.4688	2.5446	4.3165	3.8221
H11	2.1095	2.8782	1.0966	3.4083	2.1577	2.8305	2.9942	3.8509	2.7741	1.7626		4.0656	4.2357	3.0541	2.4531	3.8166	2.6638
H12	2.8437	2.1539	3.3564	1.0945	2.7770	2.1475	3.6419	2.4688	3.0541	4.1309	4.0656		1.7535	2.5959	3.7725	2.4652	3.0519
H13	3.4595	2.1587	3.9536	1.0925	3.4610	2.1622	4.4400	2.5446	2.4531	4.9636	4.2357	1.7535		3.7725	4.2980	2.4951	2.4773
H14	2.8437	3.3564	2.1539	2.7770	1.0945	2.1475	3.6419	4.1309	4.0656	2.4688	3.0541	2.5959	3.7725		1.7535	2.4652	3.0519
H15	3.4595	3.9536	2.1587	3.4610	1.0925	2.1622	4.4400	4.9636	4.2357	2.5446	2.4531	3.7725	4.2980	1.7535		2.4951	2.4773
H16	3.9412	3.4756	3.4756	2.1581	2.1581	1.0927	5.0760	4.3165	3.8166	4.3165	3.8166	2.4652	2.4951	2.4652	2.4951		1.7572
H17	3.3009	2.8048	2.8048	2.1525	2.1525	1.0958	4.5252	3.8221	2.6638	3.8221	2.6638	3.0519	2.4773	3.0519	2.4773	1.7572

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.384	C1	C2	H8	108.463
C1	C2	H9	107.104	C1	C3	C5	112.384
C1	C3	H10	108.463	C1	C3	H11	107.104
C2	C1	C3	115.618	C2	C1	O7	122.191
C2	C4	C6	111.839	C2	C4	H12	109.109
C2	C4	H13	109.603	C3	C1	O7	122.191
C3	C5	C6	111.839	C3	C5	H14	109.109
C3	C5	H15	109.603	C4	C2	H8	111.937
C4	C2	H9	109.290	C4	C6	C5	110.891
C4	C6	H16	110.070	C4	C6	H17	109.452
C5	C3	H10	111.937	C5	C3	H11	109.290
C5	C6	H16	110.070	C5	C6	H17	109.452
C6	C4	H12	109.134	C6	C4	H13	110.407
C6	C5	H14	109.134	C6	C5	H15	110.407
H8	C2	H9	107.432	H10	C3	H11	107.432
H12	C4	H13	106.599	H14	C5	H15	106.599
H16	C6	H17	106.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)