CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-309.107285
Energy at 298.15K	-309.119571
HF Energy	-307.964173
Nuclear repulsion energy	310.351957

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2993	18.07
2	A'	3136	2971	41.11
3	A'	3126	2960	30.84
4	A'	3077	2914	44.01
5	A'	3074	2911	0.90
6	A'	3068	2905	21.90
7	A'	1778	1684	126.53
8	A'	1545	1464	2.59
9	A'	1531	1450	14.31
10	A'	1512	1432	9.93
11	A'	1398	1324	1.75
12	A'	1371	1298	5.72
13	A'	1298	1229	0.12
14	A'	1273	1205	1.42
15	A'	1154	1093	1.21
16	A'	1054	998	2.49
17	A'	1020	966	2.00
18	A'	888	841	4.02
19	A'	867	821	0.80
20	A'	773	733	3.06
21	A'	676	640	1.24
22	A'	489	464	0.25
23	A'	409	388	0.70
24	A'	311	294	0.11
25	A'	94	89	2.40
26	A"	3158	2991	13.55
27	A"	3131	2965	28.13
28	A"	3076	2913	18.30
29	A"	3069	2906	7.92
30	A"	1530	1449	8.59
31	A"	1505	1425	10.93
32	A"	1407	1333	2.37
33	A"	1389	1315	10.38
34	A"	1370	1297	16.18
35	A"	1316	1246	0.00
36	A"	1261	1195	17.89
37	A"	1171	1109	16.46
38	A"	1112	1053	2.12
39	A"	1084	1026	5.85
40	A"	936	887	9.57
41	A"	925	877	0.13
42	A"	782	741	4.28
43	A"	503	476	10.08
44	A"	409	387	1.84
45	A"	189	179	0.70

Unscaled Zero Point Vibrational Energy (zpe) 33700.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 31918.2 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/6-311G*

A	B	C
0.13941	0.08432	0.05929

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	-1.063	0.000
C2	-0.181	-0.521	1.276
C3	-0.181	-0.521	-1.276
C4	-0.181	1.015	1.260
C5	-0.181	1.015	-1.260
C6	-0.855	1.556	0.000
O7	1.368	-1.843	0.000
H8	0.376	-0.924	2.125
H9	-1.216	-0.879	1.344
H10	0.376	-0.924	-2.125
H11	-1.216	-0.879	-1.344
H12	0.855	1.373	1.299
H13	-0.678	1.395	2.158
H14	0.855	1.373	-1.299
H15	-0.678	1.395	-2.158
H16	-0.828	2.651	0.000
H17	-1.915	1.268	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5154	1.5154	2.5062	2.5062	2.9180	1.2186	2.1298	2.1346	2.1298	2.1346	2.7932	3.4539	2.7932	3.4539	3.9213	3.3071
C2	1.5154		2.5512	1.5358	2.9642	2.5285	2.4031	1.0924	1.0980	3.4690	2.8394	2.1587	2.1666	3.3599	3.9630	3.4787	2.7983
C3	1.5154	2.5512		2.9642	1.5358	2.5285	2.4031	3.4690	2.8394	1.0924	1.0980	3.3599	3.9630	2.1587	2.1666	3.4787	2.7983
C4	2.5062	1.5358	2.9642		2.5194	1.5278	3.4862	2.1954	2.1603	3.9402	3.3821	1.0968	1.0948	2.7837	3.4746	2.1633	2.1580
C5	2.5062	2.9642	1.5358	2.5194		1.5278	3.4862	3.9402	3.3821	2.1954	2.1603	2.7837	3.4746	1.0968	1.0948	2.1633	2.1580
C6	2.9180	2.5285	2.5285	1.5278	1.5278		4.0613	3.4901	2.8042	3.4901	2.8042	2.1558	2.1713	2.1558	2.1713	1.0951	1.0977
O7	1.2186	2.4031	2.4031	3.4862	3.4862	4.0613		2.5185	3.0686	2.5185	3.0686	3.5061	4.3961	3.5061	4.3961	5.0011	4.5223
H8	2.1298	1.0924	3.4690	2.1954	3.9402	3.4901	2.5185		1.7737	4.2492	3.8166	2.4881	2.5475	4.1511	4.9829	4.3292	3.8162
H9	2.1346	1.0980	2.8394	2.1603	3.3821	2.8042	3.0686	1.7737		3.8166	2.6877	3.0603	2.4741	4.0433	4.2097	3.7965	2.6268
H10	2.1298	3.4690	1.0924	3.9402	2.1954	3.4901	2.5185	4.2492	3.8166		1.7737	4.1511	4.9829	2.4881	2.5475	4.3292	3.8162
H11	2.1346	2.8394	1.0980	3.3821	2.1603	2.8042	3.0686	3.8166	2.6877	1.7737		4.0433	4.2097	3.0603	2.4741	3.7965	2.6268
H12	2.7932	2.1587	3.3599	1.0968	2.7837	2.1558	3.5061	2.4881	3.0603	4.1511	4.0433		1.7577	2.5983	3.7821	2.4802	3.0612
H13	3.4539	2.1666	3.9630	1.0948	3.4746	2.1713	4.3961	2.5475	2.4741	4.9829	4.2097	1.7577		3.7821	4.3161	2.5014	2.4904
H14	2.7932	3.3599	2.1587	2.7837	1.0968	2.1558	3.5061	4.1511	4.0433	2.4881	3.0603	2.5983	3.7821		1.7577	2.4802	3.0612
H15	3.4539	3.9630	2.1666	3.4746	1.0948	2.1713	4.3961	4.9829	4.2097	2.5475	2.4741	3.7821	4.3161	1.7577		2.5014	2.4904
H16	3.9213	3.4787	3.4787	2.1633	2.1633	1.0951	5.0011	4.3292	3.7965	4.3292	3.7965	2.4802	2.5014	2.4802	2.5014		1.7590
H17	3.3071	2.7983	2.7983	2.1580	2.1580	1.0977	4.5223	3.8162	2.6268	3.8162	2.6268	3.0612	2.4904	3.0612	2.4904	1.7590

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.440	C1	C2	H8	108.422
C1	C2	H9	108.469	C1	C3	C5	110.440
C1	C3	H10	108.422	C1	C3	H11	108.469
C2	C1	C3	114.646	C2	C1	O7	122.659
C2	C4	C6	111.243	C2	C4	H12	109.029
C2	C4	H13	109.760	C3	C1	O7	122.659
C3	C5	C6	111.243	C3	C5	H14	109.029
C3	C5	H15	109.760	C4	C2	H8	112.192
C4	C2	H9	109.079	C4	C6	C5	111.077
C4	C6	H16	110.031	C4	C6	H17	109.461
C5	C3	H10	112.192	C5	C3	H11	109.079
C5	C6	H16	110.031	C5	C6	H17	109.461
C6	C4	H12	109.344	C6	C4	H13	110.688
C6	C5	H14	109.344	C6	C5	H15	110.688
H8	C2	H9	108.144	H10	C3	H11	108.144
H12	C4	H13	106.654	H14	C5	H15	106.654
H16	C6	H17	106.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)