CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-309.359813
Energy at 298.15K	-309.372119
HF Energy	-308.010986
Nuclear repulsion energy	312.560239

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3000	9.03
2	A'	3132	2973	27.77
3	A'	3126	2968	34.83
4	A'	3083	2927	44.84
5	A'	3076	2920	3.19
6	A'	3065	2910	11.03
7	A'	1777	1687	137.11
8	A'	1524	1447	1.62
9	A'	1508	1431	10.99
10	A'	1491	1416	8.52
11	A'	1388	1318	1.86
12	A'	1355	1286	5.48
13	A'	1288	1223	0.15
14	A'	1256	1193	1.43
15	A'	1142	1085	1.10
16	A'	1053	999	2.40
17	A'	1021	969	1.08
18	A'	884	839	2.81
19	A'	869	825	0.59
20	A'	779	739	3.38
21	A'	679	644	0.99
22	A'	483	458	0.28
23	A'	414	393	0.78
24	A'	313	297	0.18
25	A'	93	88	2.87
26	A"	3159	2999	14.62
27	A"	3129	2971	28.91
28	A"	3080	2924	9.51
29	A"	3069	2914	4.37
30	A"	1510	1434	7.15
31	A"	1482	1407	8.16
32	A"	1392	1322	2.21
33	A"	1384	1314	11.17
34	A"	1359	1290	14.81
35	A"	1307	1240	0.34
36	A"	1253	1189	17.25
37	A"	1162	1103	13.58
38	A"	1111	1054	2.30
39	A"	1075	1021	4.13
40	A"	937	890	6.67
41	A"	921	875	0.25
42	A"	777	738	4.29
43	A"	500	475	10.09
44	A"	408	387	1.62
45	A"	189	179	0.83

Unscaled Zero Point Vibrational Energy (zpe) 33579.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 31880.1 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/cc-pVTZ

A	B	C
0.14126	0.08557	0.06031

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.395	1.074	0.000
C2	0.148	0.486	1.269
C3	0.148	0.486	-1.269
C4	0.148	-1.037	1.249
C5	0.148	-1.037	-1.249
C6	0.812	-1.583	0.000
O7	-1.214	1.978	0.000
H8	-0.426	0.879	2.103
H9	1.174	0.845	1.379
H10	-0.426	0.879	-2.103
H11	1.174	0.845	-1.379
H12	-0.881	-1.395	1.292
H13	0.647	-1.415	2.139
H14	-0.881	-1.395	-1.292
H15	0.647	-1.415	-2.139
H16	0.770	-2.671	0.000
H17	1.868	-1.306	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5008	1.5008	2.5127	2.5127	2.9185	1.2191	2.1121	2.1012	2.1121	2.1012	2.8284	3.4437	2.8284	3.4437	3.9220	3.2840
C2	1.5008		2.5389	1.5235	2.9435	2.5166	2.3855	1.0856	1.0925	3.4434	2.8625	2.1441	2.1494	3.3400	3.9348	3.4589	2.7892
C3	1.5008	2.5389		2.9435	1.5235	2.5166	2.3855	3.4434	2.8625	1.0856	1.0925	3.3400	3.9348	2.1441	2.1494	3.4589	2.7892
C4	2.5127	1.5235	2.9435		2.4982	1.5162	3.5362	2.1755	2.1480	3.9038	3.3914	1.0904	1.0881	2.7644	3.4457	2.1484	2.1424
C5	2.5127	2.9435	1.5235	2.4982		1.5162	3.5362	3.9038	3.3914	2.1755	2.1480	2.7644	3.4457	1.0904	1.0881	2.1484	2.1424
C6	2.9185	2.5166	2.5166	1.5162	1.5162		4.0966	3.4668	2.8158	3.4668	2.8158	2.1378	2.1521	2.1378	2.1521	1.0883	1.0916
O7	1.2191	2.3855	2.3855	3.5362	3.5362	4.0966		2.4998	2.9804	2.4998	2.9804	3.6266	4.4215	3.6266	4.4215	5.0541	4.5029
H8	2.1121	1.0856	3.4434	2.1755	3.9038	3.4668	2.4998		1.7562	4.2059	3.8315	2.4574	2.5333	4.1113	4.9409	4.2962	3.8023
H9	2.1012	1.0925	2.8625	2.1480	3.3914	2.8158	2.9804	1.7562		3.8315	2.7571	3.0413	2.4426	4.0461	4.2146	3.7980	2.6475
H10	2.1121	3.4434	1.0856	3.9038	2.1755	3.4668	2.4998	4.2059	3.8315		1.7562	4.1113	4.9409	2.4574	2.5333	4.2962	3.8023
H11	2.1012	2.8625	1.0925	3.3914	2.1480	2.8158	2.9804	3.8315	2.7571	1.7562		4.0461	4.2146	3.0413	2.4426	3.7980	2.6475
H12	2.8284	2.1441	3.3400	1.0904	2.7644	2.1378	3.6266	2.4574	3.0413	4.1113	4.0461		1.7477	2.5830	3.7558	2.4545	3.0385
H13	3.4437	2.1494	3.9348	1.0881	3.4457	2.1521	4.4215	2.5333	2.4426	4.9409	4.2146	1.7477		3.7558	4.2785	2.4835	2.4655
H14	2.8284	3.3400	2.1441	2.7644	1.0904	2.1378	3.6266	4.1113	4.0461	2.4574	3.0413	2.5830	3.7558		1.7477	2.4545	3.0385
H15	3.4437	3.9348	2.1494	3.4457	1.0881	2.1521	4.4215	4.9409	4.2146	2.5333	2.4426	3.7558	4.2785	1.7477		2.4835	2.4655
H16	3.9220	3.4589	3.4589	2.1484	2.1484	1.0883	5.0541	4.2962	3.7980	4.2962	3.7980	2.4545	2.4835	2.4545	2.4835		1.7510
H17	3.2840	2.7892	2.7892	2.1424	2.1424	1.0916	4.5029	3.8023	2.6475	3.8023	2.6475	3.0385	2.4655	3.0385	2.4655	1.7510

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.366	C1	C2	H8	108.428
C1	C2	H9	107.184	C1	C3	C5	112.366
C1	C3	H10	108.428	C1	C3	H11	107.184
C2	C1	C3	115.527	C2	C1	O7	122.235
C2	C4	C6	111.771	C2	C4	H12	109.103
C2	C4	H13	109.652	C3	C1	O7	122.235
C3	C5	C6	111.771	C3	C5	H14	109.103
C3	C5	H15	109.652	C4	C2	H8	111.886
C4	C2	H9	109.281	C4	C6	C5	110.942
C4	C6	H16	110.065	C4	C6	H17	109.397
C5	C3	H10	111.886	C5	C3	H11	109.281
C5	C6	H16	110.065	C5	C6	H17	109.397
C6	C4	H12	109.109	C6	C4	H13	110.375
C6	C5	H14	109.109	C6	C5	H15	110.375
H8	C2	H9	107.472	H10	C3	H11	107.472
H12	C4	H13	106.689	H14	C5	H15	106.689
H16	C6	H17	106.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: MP2=FULL/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H10O (cyclohexanone)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)