CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-55.730492
Energy at 298.15K	-55.742578
Nuclear repulsion energy	166.997157

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3030	45.87
2	A'	3138	3005	82.70
3	A'	3122	2989	56.27
4	A'	3070	2940	23.44
5	A'	3068	2937	40.13
6	A'	3057	2927	39.37
7	A'	1710	1638	180.26
8	A'	1507	1443	4.84
9	A'	1497	1433	16.22
10	A'	1481	1418	15.85
11	A'	1378	1320	0.79
12	A'	1344	1287	9.54
13	A'	1271	1217	0.47
14	A'	1241	1188	2.28
15	A'	1134	1086	1.51
16	A'	1058	1013	3.23
17	A'	1001	959	2.96
18	A'	868	831	7.57
19	A'	856	820	2.81
20	A'	764	732	2.25
21	A'	658	630	2.99
22	A'	463	443	0.46
23	A'	388	372	1.44
24	A'	291	279	0.29
25	A'	89	86	3.67
26	A"	3160	3026	26.06
27	A"	3129	2996	46.83
28	A"	3070	2940	45.72
29	A"	3063	2933	1.93
30	A"	1497	1433	10.43
31	A"	1473	1411	15.00
32	A"	1385	1326	4.70
33	A"	1375	1317	6.50
34	A"	1345	1288	23.64
35	A"	1297	1242	7.98
36	A"	1259	1206	15.15
37	A"	1155	1106	12.34
38	A"	1116	1069	5.19
39	A"	1072	1027	3.26
40	A"	927	888	13.40
41	A"	896	858	2.35
42	A"	776	743	3.18
43	A"	482	461	9.70
44	A"	401	384	2.20
45	A"	173	165	1.68

Unscaled Zero Point Vibrational Energy (zpe) 33334.9 cm^-1
Scaled (by 0.9575) 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 B1B95/CEP-31G

A	B	C
0.13670	0.08173	0.05746

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	-1.072	0.000
C2	-0.175	-0.519	1.293
C3	-0.175	-0.519	-1.293
C4	-0.175	1.037	1.274
C5	-0.175	1.037	-1.274
C6	-0.865	1.579	0.000
O7	1.361	-1.908	0.000
H8	0.392	-0.916	2.146
H9	-1.217	-0.875	1.375
H10	0.392	-0.916	-2.146
H11	-1.217	-0.875	-1.375
H12	0.866	1.402	1.313
H13	-0.681	1.412	2.179
H14	0.866	1.402	-1.313
H15	-0.681	1.412	-2.179
H16	-0.842	2.682	0.000
H17	-1.929	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5291	1.5291	2.5362	2.5362	2.9490	1.2546	2.1523	2.1513	2.1523	2.1513	2.8358	3.4845	2.8358	3.4845	3.9622	3.3283
C2	1.5291		2.5858	1.5554	3.0015	2.5591	2.4414	1.0992	1.1052	3.5083	2.8867	2.1846	2.1835	3.4006	4.0043	3.5154	2.8258
C3	1.5291	2.5858		3.0015	1.5554	2.5591	2.4414	3.5083	2.8867	1.0992	1.1052	3.4006	4.0043	2.1846	2.1835	3.5154	2.8258
C4	2.5362	1.5554	3.0015		2.5485	1.5476	3.5574	2.2128	2.1802	3.9795	3.4296	1.1038	1.1023	2.8128	3.5100	2.1852	2.1822
C5	2.5362	3.0015	1.5554	2.5485		1.5476	3.5574	3.9795	3.4296	2.2128	2.1802	2.8128	3.5100	1.1038	1.1023	2.1852	2.1822
C6	2.9490	2.5591	2.5591	1.5476	1.5476		4.1375	3.5237	2.8354	3.5237	2.8354	2.1804	2.1928	2.1804	2.1928	1.1025	1.1054
O7	1.2546	2.4414	2.4414	3.5574	3.5574	4.1375		2.5551	3.0992	2.5551	3.0992	3.5955	4.4654	3.5955	4.4654	5.0913	4.5815
H8	2.1523	1.0992	3.5083	2.2128	3.9795	3.5237	2.5551		1.7856	4.2927	3.8723	2.5086	2.5639	4.1914	5.0278	4.3676	3.8499
H9	2.1513	1.1052	2.8867	2.1802	3.4296	2.8354	3.0992	1.7856		3.8723	2.7502	3.0873	2.4828	4.0933	4.2600	3.8317	2.6538
H10	2.1523	3.5083	1.0992	3.9795	2.2128	3.5237	2.5551	4.2927	3.8723		1.7856	4.1914	5.0278	2.5086	2.5639	4.3676	3.8499
H11	2.1513	2.8867	1.1052	3.4296	2.1802	2.8354	3.0992	3.8723	2.7502	1.7856		4.0933	4.2600	3.0873	2.4828	3.8317	2.6538
H12	2.8358	2.1846	3.4006	1.1038	2.8128	2.1804	3.5955	2.5086	3.0873	4.1914	4.0933		1.7729	2.6265	3.8194	2.5063	3.0911
H13	3.4845	2.1835	4.0043	1.1023	3.5100	2.1928	4.4654	2.5639	2.4828	5.0278	4.2600	1.7729		3.8194	4.3573	2.5268	2.5145
H14	2.8358	3.4006	2.1846	2.8128	1.1038	2.1804	3.5955	4.1914	4.0933	2.5086	3.0873	2.6265	3.8194		1.7729	2.5063	3.0911
H15	3.4845	4.0043	2.1835	3.5100	1.1023	2.1928	4.4654	5.0278	4.2600	2.5639	2.4828	3.8194	4.3573	1.7729		2.5268	2.5145
H16	3.9622	3.5154	3.5154	2.1852	2.1852	1.1025	5.0913	4.3676	3.8317	4.3676	3.8317	2.5063	2.5268	2.5063	2.5268		1.7737
H17	3.3283	2.8258	2.8258	2.1822	2.1822	1.1054	4.5815	3.8499	2.6538	3.8499	2.6538	3.0911	2.5145	3.0911	2.5145	1.7737

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.613	C1	C2	H8	108.846
C1	C2	H9	108.432	C1	C3	C5	110.613
C1	C3	H10	108.846	C1	C3	H11	108.432
C2	C1	C3	115.458	C2	C1	O7	122.266
C2	C4	C6	111.123	C2	C4	H12	109.294
C2	C4	H13	109.296	C3	C1	O7	122.266
C3	C5	C6	111.123	C3	C5	H14	109.294
C3	C5	H15	109.296	C4	C2	H8	111.785
C4	C2	H9	108.880	C4	C6	C5	110.853
C4	C6	H16	109.951	C4	C6	H17	109.554
C5	C3	H10	111.785	C5	C3	H11	108.880
C5	C6	H16	109.951	C5	C6	H17	109.554
C6	C4	H12	109.506	C6	C4	H13	110.567
C6	C5	H14	109.506	C6	C5	H15	110.567
H8	C2	H9	108.198	H10	C3	H11	108.198
H12	C4	H13	106.956	H14	C5	H15	106.956
H16	C6	H17	106.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.216
3	C	-0.216
4	C	-0.260
5	C	-0.260
6	C	-0.250
7	O	-0.060
8	H	0.182
9	H	0.137
10	H	0.182
11	H	0.137
12	H	0.141
13	H	0.159
14	H	0.141
15	H	0.159
16	H	0.165
17	H	0.127

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.638	2.706	0.000	3.779
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.688	6.019	0.000
y	6.019	-48.488	0.000
z	0.000	0.000	-40.576

Traceless
	x	y	z
x	-1.156	6.019	0.000
y	6.019	-5.356	0.000
z	0.000	0.000	6.512

Polar
3z²-r²	13.024
x²-y²	2.800
xy	6.019
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.340	-1.262	0.000
y	-1.262	9.452	0.000
z	0.000	0.000	8.922

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)