CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-308.917944
Energy at 298.15K	-308.930223
HF Energy	-307.903069
Nuclear repulsion energy	308.966388

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2988	16.31
2	A'	3108	2960	45.04
3	A'	3100	2953	42.09
4	A'	3057	2911	42.31
5	A'	3050	2905	6.90
6	A'	3046	2901	17.45
7	A'	1821	1734	150.68
8	A'	1559	1485	1.14
9	A'	1545	1472	9.85
10	A'	1525	1453	7.93
11	A'	1420	1352	3.82
12	A'	1390	1323	1.22
13	A'	1306	1244	0.34
14	A'	1281	1219	0.59
15	A'	1168	1112	0.62
16	A'	1058	1008	1.84
17	A'	1029	980	0.87
18	A'	895	853	2.66
19	A'	868	827	0.18
20	A'	774	737	1.92
21	A'	669	637	1.59
22	A'	489	466	0.37
23	A'	410	391	0.98
24	A'	314	299	0.25
25	A'	94	90	3.09
26	A"	3136	2987	16.76
27	A"	3104	2956	34.45
28	A"	3055	2910	15.78
29	A"	3045	2899	3.83
30	A"	1545	1471	5.23
31	A"	1519	1446	6.89
32	A"	1427	1359	1.83
33	A"	1404	1337	10.75
34	A"	1390	1323	11.57
35	A"	1320	1257	0.01
36	A"	1275	1214	24.82
37	A"	1182	1126	14.25
38	A"	1115	1062	1.45
39	A"	1093	1041	4.37
40	A"	943	898	5.80
41	A"	930	886	1.94
42	A"	789	751	2.90
43	A"	498	474	11.32
44	A"	420	400	2.38
45	A"	190	181	0.81

Unscaled Zero Point Vibrational Energy (zpe) 33746.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 32137.0 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 QCISD/6-31G*

A	B	C
0.13963	0.08301	0.05819

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.418	-1.074	0.000
C2	-0.164	-0.505	1.284
C3	-0.164	-0.505	-1.284
C4	-0.164	1.034	1.264
C5	-0.164	1.034	-1.264
C6	-0.841	1.577	0.000
O7	1.296	-1.926	0.000
H8	0.404	-0.908	2.130
H9	-1.202	-0.866	1.372
H10	0.404	-0.908	-2.130
H11	-1.202	-0.866	-1.372
H12	0.875	1.394	1.302
H13	-0.662	1.416	2.165
H14	0.875	1.394	-1.302
H15	-0.662	1.416	-2.165
H16	-0.813	2.676	0.000
H17	-1.904	1.288	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5206	1.5206	2.5260	2.5260	2.9351	1.2235	2.1363	2.1333	2.1363	2.1333	2.8277	3.4722	2.8277	3.4722	3.9466	3.3126
C2	1.5206		2.5678	1.5390	2.9762	2.5378	2.4089	1.0958	1.1022	3.4840	2.8738	2.1649	2.1712	3.3723	3.9789	3.4904	2.8087
C3	1.5206	2.5678		2.9762	1.5390	2.5378	2.4089	3.4840	2.8738	1.0958	1.1022	3.3723	3.9789	2.1649	2.1712	3.4904	2.8087
C4	2.5260	1.5390	2.9762		2.5271	1.5326	3.5348	2.2009	2.1674	3.9507	3.4102	1.1007	1.0984	2.7912	3.4854	2.1705	2.1648
C5	2.5260	2.9762	1.5390	2.5271		1.5326	3.5348	3.9507	3.4102	2.2009	2.1674	2.7912	3.4854	1.1007	1.0984	2.1705	2.1648
C6	2.9351	2.5378	2.5378	1.5326	1.5326		4.1039	3.5014	2.8248	3.5014	2.8248	2.1614	2.1782	2.1614	2.1782	1.0987	1.1017
O7	1.2235	2.4089	2.4089	3.5348	3.5348	4.1039		2.5238	3.0411	2.5238	3.0411	3.5915	4.4380	3.5915	4.4380	5.0622	4.5358
H8	2.1363	1.0958	3.4840	2.2009	3.9507	3.5014	2.5238		1.7766	4.2595	3.8524	2.4912	2.5571	4.1589	4.9981	4.3423	3.8319
H9	2.1333	1.1022	2.8738	2.1674	3.4102	2.8248	3.0411	1.7766		3.8524	2.7432	3.0702	2.4753	4.0704	4.2432	3.8175	2.6482
H10	2.1363	3.4840	1.0958	3.9507	2.2009	3.5014	2.5238	4.2595	3.8524		1.7766	4.1589	4.9981	2.4912	2.5571	4.3423	3.8319
H11	2.1333	2.8738	1.1022	3.4102	2.1674	2.8248	3.0411	3.8524	2.7432	1.7766		4.0704	4.2432	3.0702	2.4753	3.8175	2.6482
H12	2.8277	2.1649	3.3723	1.1007	2.7912	2.1614	3.5915	2.4912	3.0702	4.1589	4.0704		1.7633	2.6036	3.7924	2.4868	3.0704
H13	3.4722	2.1712	3.9789	1.0984	3.4854	2.1782	4.4380	2.5571	2.4753	4.9981	4.2432	1.7633		3.7924	4.3298	2.5091	2.4988
H14	2.8277	3.3723	2.1649	2.7912	1.1007	2.1614	3.5915	4.1589	4.0704	2.4912	3.0702	2.6036	3.7924		1.7633	2.4868	3.0704
H15	3.4722	3.9789	2.1712	3.4854	1.0984	2.1782	4.4380	4.9981	4.2432	2.5571	2.4753	3.7924	4.3298	1.7633		2.5091	2.4988
H16	3.9466	3.4904	3.4904	2.1705	2.1705	1.0987	5.0622	4.3423	3.8175	4.3423	3.8175	2.4868	2.5091	2.4868	2.5091		1.7651
H17	3.3126	2.8087	2.8087	2.1648	2.1648	1.1017	4.5358	3.8319	2.6482	3.8319	2.6482	3.0704	2.4988	3.0704	2.4988	1.7651

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.299	C1	C2	H8	108.378
C1	C2	H9	107.783	C1	C3	C5	111.299
C1	C3	H10	108.378	C1	C3	H11	107.783
C2	C1	C3	115.206	C2	C1	O7	122.397
C2	C4	C6	111.424	C2	C4	H12	109.068
C2	C4	H13	109.691	C3	C1	O7	122.397
C3	C5	C6	111.424	C3	C5	H14	109.068
C3	C5	H15	109.691	C4	C2	H8	112.203
C4	C2	H9	109.172	C4	C6	C5	111.065
C4	C6	H16	110.058	C4	C6	H17	109.443
C5	C3	H10	112.203	C5	C3	H11	109.172
C5	C6	H16	110.058	C5	C6	H17	109.443
C6	C4	H12	109.231	C6	C4	H13	110.685
C6	C5	H14	109.231	C6	C5	H15	110.685
H8	C2	H9	107.850	H10	C3	H11	107.850
H12	C4	H13	106.610	H14	C5	H15	106.610
H16	C6	H17	106.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: QCISD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H10O (cyclohexanone)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)