CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-308.043648
Energy at 298.15K	-308.055657
Nuclear repulsion energy	305.301250

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3028	19.24
2	A'	3018	3001	53.58
3	A'	3003	2986	40.30
4	A'	2970	2954	21.47
5	A'	2963	2946	9.17
6	A'	2958	2941	15.81
7	A'	1668	1659	105.17
8	A'	1519	1510	3.34
9	A'	1509	1501	9.05
10	A'	1488	1480	9.36
11	A'	1362	1355	2.87
12	A'	1332	1324	5.64
13	A'	1255	1248	2.62
14	A'	1237	1230	0.84
15	A'	1118	1112	1.74
16	A'	1005	999	2.45
17	A'	969	963	3.54
18	A'	869	864	4.18
19	A'	801	797	0.14
20	A'	714	710	4.74
21	A'	637	634	0.81
22	A'	471	468	0.11
23	A'	394	392	0.71
24	A'	296	294	0.09
25	A'	99	98	1.05
26	A"	3043	3026	24.52
27	A"	3009	2992	27.80
28	A"	2970	2954	24.81
29	A"	2955	2938	2.11
30	A"	1508	1499	3.82
31	A"	1478	1470	6.18
32	A"	1364	1357	1.46
33	A"	1357	1349	0.13
34	A"	1308	1301	5.65
35	A"	1291	1284	0.15
36	A"	1211	1204	22.23
37	A"	1116	1110	11.49
38	A"	1058	1052	21.67
39	A"	1016	1010	19.85
40	A"	913	908	0.48
41	A"	857	852	5.34
42	A"	750	746	9.26
43	A"	459	457	7.43
44	A"	402	400	1.79
45	A"	172	171	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32465.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 32287.2 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 BLYP/3-21G

A	B	C
0.13596	0.08078	0.05722

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	-1.081	0.000
C2	-0.188	-0.531	1.286
C3	-0.188	-0.531	-1.286
C4	-0.188	1.036	1.279
C5	-0.188	1.036	-1.279
C6	-0.885	1.583	0.000
O7	1.415	-1.879	0.000
H8	0.360	-0.930	2.153
H9	-1.237	-0.883	1.329
H10	0.360	-0.930	-2.153
H11	-1.237	-0.883	-1.329
H12	0.856	1.396	1.309
H13	-0.698	1.408	2.185
H14	0.856	1.396	-1.309
H15	-0.698	1.408	-2.185
H16	-0.859	2.687	0.000
H17	-1.946	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5412	1.5412	2.5565	2.5565	2.9832	1.2458	2.1605	2.1632	2.1605	2.1632	2.8296	3.5074	2.8296	3.5074	3.9911	3.3642
C2	1.5412		2.5728	1.5670	3.0062	2.5706	2.4580	1.1006	1.1069	3.5057	2.8401	2.1917	2.1964	3.3968	4.0083	3.5295	2.8278
C3	1.5412	2.5728		3.0062	1.5670	2.5706	2.4580	3.5057	2.8401	1.1006	1.1069	3.3968	4.0083	2.1917	2.1964	3.5295	2.8278
C4	2.5565	1.5670	3.0062		2.5583	1.5558	3.5643	2.2203	2.1873	3.9932	3.4039	1.1047	1.1035	2.8137	3.5209	2.1932	2.1869
C5	2.5565	3.0062	1.5670	2.5583		1.5558	3.5643	3.9932	3.4039	2.2203	2.1873	2.8137	3.5209	1.1047	1.1035	2.1932	2.1869
C6	2.9832	2.5706	2.5706	1.5558	1.5558		4.1561	3.5356	2.8234	3.5356	2.8234	2.1857	2.1998	2.1857	2.1998	1.1041	1.1060
O7	1.2458	2.4580	2.4580	3.5643	3.5643	4.1561		2.5783	3.1289	2.5783	3.1289	3.5711	4.4763	3.5711	4.4763	5.1005	4.6072
H8	2.1605	1.1006	3.5057	2.2203	3.9932	3.5356	2.5783		1.7976	4.3060	3.8316	2.5235	2.5659	4.2000	5.0398	4.3819	3.8477
H9	2.1632	1.1069	2.8401	2.1873	3.4039	2.8234	3.1289	1.7976		3.8316	2.6589	3.0940	2.5037	4.0660	4.2293	3.8278	2.6296
H10	2.1605	3.5057	1.1006	3.9932	2.2203	3.5356	2.5783	4.3060	3.8316		1.7976	4.2000	5.0398	2.5235	2.5659	4.3819	3.8477
H11	2.1632	2.8401	1.1069	3.4039	2.1873	2.8234	3.1289	3.8316	2.6589	1.7976		4.0660	4.2293	3.0940	2.5037	3.8278	2.6296
H12	2.8296	2.1917	3.3968	1.1047	2.8137	2.1857	3.5711	2.5235	3.0940	4.2000	4.0660		1.7833	2.6177	3.8234	2.5136	3.0951
H13	3.5074	2.1964	4.0083	1.1035	3.5209	2.1998	4.4763	2.5659	2.5037	5.0398	4.2293	1.7833		3.8234	4.3696	2.5368	2.5201
H14	2.8296	3.3968	2.1917	2.8137	1.1047	2.1857	3.5711	4.2000	4.0660	2.5235	3.0940	2.6177	3.8234		1.7833	2.5136	3.0951
H15	3.5074	4.0083	2.1964	3.5209	1.1035	2.1998	4.4763	5.0398	4.2293	2.5659	2.5037	3.8234	4.3696	1.7833		2.5368	2.5201
H16	3.9911	3.5295	3.5295	2.1932	2.1932	1.1041	5.1005	4.3819	3.8278	4.3819	3.8278	2.5136	2.5368	2.5136	2.5368		1.7843
H17	3.3642	2.8278	2.8278	2.1869	2.1869	1.1060	4.6072	3.8477	2.6296	3.8477	2.6296	3.0951	2.5201	3.0951	2.5201	1.7843

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.671	C1	C2	H8	108.589
C1	C2	H9	108.437	C1	C3	C5	110.671
C1	C3	H10	108.589	C1	C3	H11	108.437
C2	C1	C3	113.170	C2	C1	O7	123.413
C2	C4	C6	110.812	C2	C4	H12	109.012
C2	C4	H13	109.440	C3	C1	O7	123.413
C3	C5	C6	110.812	C3	C5	H14	109.012
C3	C5	H15	109.440	C4	C2	H8	111.481
C4	C2	H9	108.554	C4	C6	C5	110.609
C4	C6	H16	109.928	C4	C6	H17	109.324
C5	C3	H10	111.481	C5	C3	H11	108.554
C5	C6	H16	109.928	C5	C6	H17	109.324
C6	C4	H12	109.309	C6	C4	H13	110.474
C6	C5	H14	109.309	C6	C5	H15	110.474
H8	C2	H9	109.047	H10	C3	H11	109.047
H12	C4	H13	107.726	H14	C5	H15	107.726
H16	C6	H17	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.411
2	C	-0.417
3	C	-0.417
4	C	-0.341
5	C	-0.341
6	C	-0.341
7	O	-0.411
8	H	0.197
9	H	0.191
10	H	0.197
11	H	0.191
12	H	0.183
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.179
17	H	0.172

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

	x	y	z	Total
	-1.959	1.975	0.000	2.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.699	4.291	0.000
y	4.291	-47.092	0.000
z	0.000	0.000	-41.912

Traceless
	x	y	z
x	-1.197	4.291	0.000
y	4.291	-3.287	0.000
z	0.000	0.000	4.484

Polar
3z²-r²	8.968
x²-y²	1.394
xy	4.291
xz	0.000
yz	0.000

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

	x	y	z
x	8.351	-1.168	0.000
y	-1.168	9.181	0.000
z	0.000	0.000	9.187

<r²> (average value of r²) Å²

<r²>	212.957
(<r²>)^1/2	14.593

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)