CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-308.906434
Energy at 298.15K	-308.918748
HF Energy	-307.903721
Nuclear repulsion energy	309.305784

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2982	15.13
2	A'	3123	2956	41.49
3	A'	3115	2948	37.20
4	A'	3071	2907	37.93
5	A'	3062	2899	7.60
6	A'	3060	2896	17.29
7	A'	1869	1769	141.55
8	A'	1563	1479	1.31
9	A'	1549	1466	10.29
10	A'	1529	1447	8.33
11	A'	1425	1349	3.16
12	A'	1395	1320	1.49
13	A'	1311	1241	0.29
14	A'	1285	1216	0.41
15	A'	1173	1110	0.43
16	A'	1062	1005	1.77
17	A'	1033	977	1.06
18	A'	898	850	2.84
19	A'	872	826	0.23
20	A'	779	737	1.84
21	A'	674	638	1.59
22	A'	491	465	0.36
23	A'	412	390	1.01
24	A'	314	297	0.25
25	A'	97	92	3.08
26	A"	3149	2980	14.61
27	A"	3119	2952	31.08
28	A"	3069	2905	16.07
29	A"	3057	2894	3.55
30	A"	1548	1465	5.83
31	A"	1522	1441	7.54
32	A"	1432	1356	2.46
33	A"	1409	1334	12.76
34	A"	1396	1321	10.04
35	A"	1323	1252	0.02
36	A"	1280	1211	25.13
37	A"	1189	1125	13.50
38	A"	1118	1059	1.46
39	A"	1097	1039	4.04
40	A"	947	896	6.39
41	A"	934	884	1.67
42	A"	793	750	2.60
43	A"	504	477	11.77
44	A"	422	399	2.28
45	A"	191	181	0.83

Unscaled Zero Point Vibrational Energy (zpe) 33905.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 32091.9 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 CCD/6-31G*

A	B	C
0.13975	0.08328	0.05834

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.396	1.087	0.000
C2	0.148	0.492	1.284
C3	0.148	0.492	-1.284
C4	0.148	-1.046	1.263
C5	0.148	-1.046	-1.263
C6	0.811	-1.603	0.000
O7	-1.212	1.995	0.000
H8	-0.432	0.892	2.123
H9	1.182	0.856	1.403
H10	-0.432	0.892	-2.123
H11	1.182	0.856	-1.403
H12	-0.891	-1.405	1.312
H13	0.649	-1.429	2.163
H14	-0.891	-1.405	-1.312
H15	0.649	-1.429	-2.163
H16	0.765	-2.701	0.000
H17	1.880	-1.335	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5162	1.5162	2.5382	2.5382	2.9487	1.2209	2.1321	2.1240	2.1321	2.1240	2.8596	3.4787	2.8596	3.4787	3.9617	3.3239
C2	1.5162		2.5680	1.5382	2.9757	2.5452	2.3997	1.0956	1.1024	3.4790	2.9016	2.1631	2.1711	3.3791	3.9778	3.4961	2.8262
C3	1.5162	2.5680		2.9757	1.5382	2.5452	2.3997	3.4790	2.9016	1.0956	1.1024	3.3791	3.9778	2.1631	2.1711	3.4961	2.8262
C4	2.5382	1.5382	2.9757		2.5268	1.5319	3.5631	2.1979	2.1691	3.9445	3.4342	1.1002	1.0986	2.8003	3.4840	2.1713	2.1632
C5	2.5382	2.9757	1.5382	2.5268		1.5319	3.5631	3.9445	3.4342	2.1979	2.1691	2.8003	3.4840	1.1002	1.0986	2.1713	2.1632
C6	2.9487	2.5452	2.5452	1.5319	1.5319		4.1282	3.5040	2.8547	3.5040	2.8547	2.1585	2.1761	2.1585	2.1761	1.0988	1.1013
O7	1.2209	2.3997	2.3997	3.5631	3.5631	4.1282		2.5164	2.9997	2.5164	2.9997	3.6588	4.4573	3.6588	4.4573	5.0952	4.5446
H8	2.1321	1.0956	3.4790	2.1979	3.9445	3.5040	2.5164		1.7680	4.2458	3.8777	2.4786	2.5606	4.1576	4.9924	4.3413	3.8487
H9	2.1240	1.1024	2.9016	2.1691	3.4342	2.8547	2.9997	1.7680		3.8777	2.8054	3.0685	2.4661	4.0960	4.2682	3.8456	2.6935
H10	2.1321	3.4790	1.0956	3.9445	2.1979	3.5040	2.5164	4.2458	3.8777		1.7680	4.1576	4.9924	2.4786	2.5606	4.3413	3.8487
H11	2.1240	2.9016	1.1024	3.4342	2.1691	2.8547	2.9997	3.8777	2.8054	1.7680		4.0960	4.2682	3.0685	2.4661	3.8456	2.6935
H12	2.8596	2.1631	3.3791	1.1002	2.8003	2.1585	3.6588	2.4786	3.0685	4.1576	4.0960		1.7594	2.6243	3.8011	2.4783	3.0665
H13	3.4787	2.1711	3.9778	1.0986	3.4840	2.1761	4.4573	2.5606	2.4661	4.9924	4.2682	1.7594		3.8011	4.3260	2.5119	2.4905
H14	2.8596	3.3791	2.1631	2.8003	1.1002	2.1585	3.6588	4.1576	4.0960	2.4786	3.0685	2.6243	3.8011		1.7594	2.4783	3.0665
H15	3.4787	3.9778	2.1711	3.4840	1.0986	2.1761	4.4573	4.9924	4.2682	2.5606	2.4661	3.8011	4.3260	1.7594		2.5119	2.4905
H16	3.9617	3.4961	3.4961	2.1713	2.1713	1.0988	5.0952	4.3413	3.8456	4.3413	3.8456	2.4783	2.5119	2.4783	2.5119		1.7628
H17	3.3239	2.8262	2.8262	2.1632	2.1632	1.1013	4.5446	3.8487	2.6935	3.8487	2.6935	3.0665	2.4905	3.0665	2.4905	1.7628

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.401	C1	C2	H8	108.370
C1	C2	H9	107.359	C1	C3	C5	112.401
C1	C3	H10	108.370	C1	C3	H11	107.359
C2	C1	C3	115.743	C2	C1	O7	122.127
C2	C4	C6	111.994	C2	C4	H12	109.009
C2	C4	H13	109.725	C3	C1	O7	122.127
C3	C5	C6	111.994	C3	C5	H14	109.009
C3	C5	H15	109.725	C4	C2	H8	112.034
C4	C2	H9	109.344	C4	C6	C5	111.125
C4	C6	H16	110.171	C4	C6	H17	109.382
C5	C3	H10	112.034	C5	C3	H11	109.344
C5	C6	H16	110.171	C5	C6	H17	109.382
C6	C4	H12	109.082	C6	C4	H13	110.556
C6	C5	H14	109.082	C6	C5	H15	110.556
H8	C2	H9	107.092	H10	C3	H11	107.092
H12	C4	H13	106.298	H14	C5	H15	106.298
H16	C6	H17	106.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: CCD/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
	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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)