CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-309.764193
Energy at 298.15K	-309.776131
Nuclear repulsion energy	305.832546

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	3014	16.70
2	A'	2996	2980	62.83
3	A'	2988	2972	55.57
4	A'	2951	2935	46.54
5	A'	2937	2921	21.86
6	A'	2936	2921	15.18
7	A'	1695	1686	221.96
8	A'	1470	1463	1.16
9	A'	1457	1449	8.37
10	A'	1436	1428	7.72
11	A'	1337	1330	8.24
12	A'	1300	1293	3.95
13	A'	1231	1224	0.06
14	A'	1210	1203	1.16
15	A'	1100	1094	0.30
16	A'	990	985	3.71
17	A'	964	959	1.44
18	A'	850	846	4.06
19	A'	808	804	0.26
20	A'	719	715	5.66
21	A'	630	627	1.28
22	A'	465	463	0.19
23	A'	393	391	1.44
24	A'	296	295	0.14
25	A'	88	87	3.59
26	A"	3029	3013	26.10
27	A"	2991	2975	40.76
28	A"	2949	2934	26.74
29	A"	2930	2914	3.04
30	A"	1456	1448	3.85
31	A"	1427	1419	6.89
32	A"	1335	1328	0.17
33	A"	1324	1317	5.61
34	A"	1288	1281	8.28
35	A"	1249	1242	0.89
36	A"	1198	1191	26.61
37	A"	1089	1083	22.78
38	A"	1041	1036	0.53
39	A"	1028	1022	9.08
40	A"	890	886	1.84
41	A"	862	858	3.24
42	A"	735	731	6.21
43	A"	472	470	7.22
44	A"	404	402	2.29
45	A"	172	171	0.72

Unscaled Zero Point Vibrational Energy (zpe) 32071.3 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 31901.4 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 BLYP/6-31+G**

A	B	C
0.13750	0.08090	0.05662

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	1.096	0.000
C2	0.157	0.504	1.298
C3	0.157	0.504	-1.298
C4	0.157	-1.054	1.278
C5	0.157	-1.054	-1.278
C6	0.828	-1.611	0.000
O7	-1.262	1.987	0.000
H8	-0.413	0.907	2.148
H9	1.202	0.860	1.394
H10	-0.413	0.907	-2.148
H11	1.202	0.860	-1.394
H12	-0.887	-1.413	1.329
H13	0.665	-1.433	2.181
H14	-0.887	-1.413	-1.329
H15	0.665	-1.433	-2.181
H16	0.781	-2.714	0.000
H17	1.902	-1.341	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5351	1.5351	2.5643	2.5643	2.9768	1.2331	2.1565	2.1438	2.1565	2.1438	2.8800	3.5082	2.8800	3.5082	3.9919	3.3593
C2	1.5351		2.5957	1.5574	3.0099	2.5704	2.4287	1.1007	1.1082	3.5162	2.9099	2.1832	2.1881	3.4159	4.0140	3.5252	2.8520
C3	1.5351	2.5957		3.0099	1.5574	2.5704	2.4287	3.5162	2.9099	1.1007	1.1082	3.4159	4.0140	2.1832	2.1881	3.5252	2.8520
C4	2.5643	1.5574	3.0099		2.5556	1.5473	3.5905	2.2199	2.1837	3.9885	3.4490	1.1057	1.1035	2.8315	3.5167	2.1861	2.1819
C5	2.5643	3.0099	1.5574	2.5556		1.5473	3.5905	3.9885	3.4490	2.2199	2.1837	2.8315	3.5167	1.1057	1.1035	2.1861	2.1819
C6	2.9768	2.5704	2.5704	1.5473	1.5473		4.1612	3.5353	2.8621	3.5353	2.8621	2.1794	2.1948	2.1794	2.1948	1.1039	1.1071
O7	1.2331	2.4287	2.4287	3.5905	3.5905	4.1612		2.5497	3.0471	2.5497	3.0471	3.6701	4.4905	3.6701	4.4905	5.1258	4.5924
H8	2.1565	1.1007	3.5162	2.2199	3.9885	3.5353	2.5497		1.7831	4.2965	3.8938	2.5060	2.5765	4.2076	5.0381	4.3767	3.8772
H9	2.1438	1.1082	2.9099	2.1837	3.4490	2.8621	3.0471	1.7831		3.8938	2.7889	3.0884	2.4831	4.1174	4.2817	3.8596	2.6986
H10	2.1565	3.5162	1.1007	3.9885	2.2199	3.5353	2.5497	4.2965	3.8938		1.7831	4.2076	5.0381	2.5060	2.5765	4.3767	3.8772
H11	2.1438	2.9099	1.1082	3.4490	2.1837	2.8621	3.0471	3.8938	2.7889	1.7831		4.1174	4.2817	3.0884	2.4831	3.8596	2.6986
H12	2.8800	2.1832	3.4159	1.1057	2.8315	2.1794	3.6701	2.5060	3.0884	4.2076	4.1174		1.7705	2.6588	3.8385	2.4986	3.0908
H13	3.5082	2.1881	4.0140	1.1035	3.5167	2.1948	4.4905	2.5765	2.4831	5.0381	4.2817	1.7705		3.8385	4.3627	2.5325	2.5096
H14	2.8800	3.4159	2.1832	2.8315	1.1057	2.1794	3.6701	4.2076	4.1174	2.5060	3.0884	2.6588	3.8385		1.7705	2.4986	3.0908
H15	3.5082	4.0140	2.1881	3.5167	1.1035	2.1948	4.4905	5.0381	4.2817	2.5765	2.4831	3.8385	4.3627	1.7705		2.5325	2.5096
H16	3.9919	3.5252	3.5252	2.1861	2.1861	1.1039	5.1258	4.3767	3.8596	4.3767	3.8596	2.4986	2.5325	2.4986	2.5325		1.7721
H17	3.3593	2.8520	2.8520	2.1819	2.1819	1.1071	4.5924	3.8772	2.6986	3.8772	2.6986	3.0908	2.5096	3.0908	2.5096	1.7721

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.034	C1	C2	H8	108.689
C1	C2	H9	107.293	C1	C3	C5	112.034
C1	C3	H10	108.689	C1	C3	H11	107.293
C2	C1	C3	115.445	C2	C1	O7	122.277
C2	C4	C6	111.767	C2	C4	H12	108.947
C2	C4	H13	109.446	C3	C1	O7	122.277
C3	C5	C6	111.767	C3	C5	H14	108.947
C3	C5	H15	109.446	C4	C2	H8	112.123
C4	C2	H9	108.842	C4	C6	C5	111.344
C4	C6	H16	109.961	C4	C6	H17	109.455
C5	C3	H10	112.123	C5	C3	H11	108.842
C5	C6	H16	109.961	C5	C6	H17	109.455
C6	C4	H12	109.338	C6	C4	H13	110.663
C6	C5	H14	109.338	C6	C5	H15	110.663
H8	C2	H9	107.654	H10	C3	H11	107.654
H12	C4	H13	106.527	H14	C5	H15	106.527
H16	C6	H17	106.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	-0.242
3	C	-0.242
4	C	-0.205
5	C	-0.205
6	C	-0.308
7	O	-0.411
8	H	0.160
9	H	0.156
10	H	0.160
11	H	0.156
12	H	0.144
13	H	0.138
14	H	0.144
15	H	0.138
16	H	0.138
17	H	0.137

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

	x	y	z	Total
	2.243	-2.652	0.000	3.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.651	5.266	0.000
y	5.266	-50.300	0.000
z	0.000	0.000	-42.504

Traceless
	x	y	z
x	-0.249	5.266	0.000
y	5.266	-5.723	0.000
z	0.000	0.000	5.972

Polar
3z²-r²	11.943
x²-y²	3.649
xy	5.266
xz	0.000
yz	0.000

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

	x	y	z
x	9.998	-1.426	0.000
y	-1.426	11.641	0.000
z	0.000	0.000	11.363

<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: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)