CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-306.776457
Energy at 298.15K	-306.788946
Nuclear repulsion energy	308.641289

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2995	16.42
2	A'	3192	2974	36.72
3	A'	3179	2961	32.24
4	A'	3143	2928	26.78
5	A'	3141	2926	1.70
6	A'	3132	2918	15.69
7	A'	1840	1714	110.61
8	A'	1622	1511	3.91
9	A'	1613	1503	12.51
10	A'	1593	1484	11.25
11	A'	1465	1365	0.21
12	A'	1439	1341	6.28
13	A'	1354	1262	0.54
14	A'	1327	1236	1.23
15	A'	1208	1126	1.56
16	A'	1082	1008	2.04
17	A'	1041	970	2.32
18	A'	930	867	3.35
19	A'	853	795	0.17
20	A'	774	721	2.19
21	A'	687	640	1.55
22	A'	510	475	0.18
23	A'	422	393	0.76
24	A'	323	301	0.18
25	A'	114	106	2.21
26	A"	3213	2993	13.64
27	A"	3185	2967	26.82
28	A"	3141	2926	14.30
29	A"	3135	2920	4.42
30	A"	1609	1499	5.78
31	A"	1584	1476	8.14
32	A"	1466	1365	0.52
33	A"	1457	1357	0.44
34	A"	1422	1325	9.84
35	A"	1378	1284	0.09
36	A"	1308	1218	25.27
37	A"	1205	1122	14.94
38	A"	1141	1063	22.73
39	A"	1108	1032	3.28
40	A"	984	916	2.60
41	A"	917	854	7.37
42	A"	817	762	4.27
43	A"	499	465	11.56
44	A"	430	400	2.02
45	A"	195	181	0.98

Unscaled Zero Point Vibrational Energy (zpe) 34694.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 32321.8 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 CID/3-21G

A	B	C
0.13851	0.08281	0.05849

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

Geometric Data calculated at CID/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	-1.065	0.000
C2	-0.183	-0.527	1.276
C3	-0.183	-0.527	-1.276
C4	-0.183	1.025	1.268
C5	-0.183	1.025	-1.268
C6	-0.879	1.567	0.000
O7	1.389	-1.856	0.000
H8	0.368	-0.921	2.128
H9	-1.217	-0.882	1.326
H10	0.368	-0.921	-2.128
H11	-1.217	-0.882	-1.326
H12	0.849	1.381	1.291
H13	-0.682	1.394	2.165
H14	0.849	1.381	-1.291
H15	-0.682	1.394	-2.165
H16	-0.857	2.658	0.000
H17	-1.926	1.254	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5231	1.5231	2.5258	2.5258	2.9486	1.2271	2.1348	2.1386	2.1348	2.1386	2.7948	3.4673	2.7948	3.4673	3.9463	3.3208
C2	1.5231		2.5518	1.5517	2.9801	2.5483	2.4222	1.0889	1.0938	3.4709	2.8223	2.1695	2.1750	3.3610	3.9727	3.4964	2.7992
C3	1.5231	2.5518		2.9801	1.5517	2.5483	2.4222	3.4709	2.8223	1.0889	1.0938	3.3610	3.9727	2.1695	2.1750	3.4964	2.7992
C4	2.5258	1.5517	2.9801		2.5367	1.5446	3.5185	2.1975	2.1693	3.9530	3.3815	1.0926	1.0909	2.7828	3.4895	2.1748	2.1678
C5	2.5258	2.9801	1.5517	2.5367		1.5446	3.5185	3.9530	3.3815	2.1975	2.1693	2.7828	3.4895	1.0926	1.0909	2.1748	2.1678
C6	2.9486	2.5483	2.5483	1.5446	1.5446		4.1057	3.5030	2.8048	3.5030	2.8048	2.1650	2.1812	2.1650	2.1812	1.0915	1.0934
O7	1.2271	2.4222	2.4222	3.5185	3.5185	4.1057		2.5391	3.0822	2.5391	3.0822	3.5265	4.4207	3.5265	4.4207	5.0418	4.5455
H8	2.1348	1.0889	3.4709	2.1975	3.9530	3.5030	2.5391		1.7765	4.2565	3.8009	2.4963	2.5423	4.1500	4.9898	4.3403	3.8107
H9	2.1386	1.0938	2.8223	2.1693	3.3815	2.8048	3.0822	1.7765		3.8009	2.6526	3.0643	2.4839	4.0298	4.2021	3.7969	2.6118
H10	2.1348	3.4709	1.0889	3.9530	2.1975	3.5030	2.5391	4.2565	3.8009		1.7765	4.1500	4.9898	2.4963	2.5423	4.3403	3.8107
H11	2.1386	2.8223	1.0938	3.3815	2.1693	2.8048	3.0822	3.8009	2.6526	1.7765		4.0298	4.2021	3.0643	2.4839	3.7969	2.6118
H12	2.7948	2.1695	3.3610	1.0926	2.7828	2.1650	3.5265	2.4963	3.0643	4.1500	4.0298		1.7634	2.5822	3.7806	2.4918	3.0639
H13	3.4673	2.1750	3.9727	1.0909	3.4895	2.1812	4.4207	2.5423	2.4839	4.9898	4.2021	1.7634		3.7806	4.3310	2.5133	2.5015
H14	2.7948	3.3610	2.1695	2.7828	1.0926	2.1650	3.5265	4.1500	4.0298	2.4963	3.0643	2.5822	3.7806		1.7634	2.4918	3.0639
H15	3.4673	3.9727	2.1750	3.4895	1.0909	2.1812	4.4207	4.9898	4.2021	2.5423	2.4839	3.7806	4.3310	1.7634		2.5133	2.5015
H16	3.9463	3.4964	3.4964	2.1748	2.1748	1.0915	5.0418	4.3403	3.7969	4.3403	3.7969	2.4918	2.5133	2.4918	2.5133		1.7650
H17	3.3208	2.7992	2.7992	2.1678	2.1678	1.0934	4.5455	3.8107	2.6118	3.8107	2.6118	3.0639	2.5015	3.0639	2.5015	1.7650

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.452	C1	C2	H8	108.483
C1	C2	H9	108.499	C1	C3	C5	110.452
C1	C3	H10	108.483	C1	C3	H11	108.499
C2	C1	C3	113.792	C2	C1	O7	123.104
C2	C4	C6	110.775	C2	C4	H12	109.027
C2	C4	H13	109.550	C3	C1	O7	123.104
C3	C5	C6	110.775	C3	C5	H14	109.027
C3	C5	H15	109.550	C4	C2	H8	111.446
C4	C2	H9	108.939	C4	C6	C5	110.403
C4	C6	H16	109.986	C4	C6	H17	109.326
C5	C3	H10	111.446	C5	C3	H11	108.939
C5	C6	H16	109.986	C5	C6	H17	109.326
C6	C4	H12	109.159	C6	C4	H13	110.532
C6	C5	H14	109.159	C6	C5	H15	110.532
H8	C2	H9	108.962	H10	C3	H11	108.962
H12	C4	H13	107.731	H14	C5	H15	107.731
H16	C6	H17	107.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)