CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-309.927000
Energy at 298.15K	-309.939204
Nuclear repulsion energy	310.989244

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3000	13.29
2	A'	3096	2970	42.94
3	A'	3089	2963	41.80
4	A'	3047	2923	43.15
5	A'	3036	2913	8.19
6	A'	3032	2908	14.02
7	A'	1826	1751	218.37
8	A'	1505	1443	1.72
9	A'	1490	1429	9.85
10	A'	1468	1408	9.12
11	A'	1383	1327	2.51
12	A'	1349	1294	4.31
13	A'	1281	1229	0.21
14	A'	1251	1200	1.19
15	A'	1141	1094	0.38
16	A'	1040	997	3.04
17	A'	1011	970	1.04
18	A'	876	840	3.88
19	A'	858	823	0.40
20	A'	762	731	3.79
21	A'	663	636	1.78
22	A'	474	454	0.32
23	A'	403	387	1.33
24	A'	302	290	0.19
25	A'	89	86	3.20
26	A"	3126	2998	18.93
27	A"	3092	2966	32.90
28	A"	3045	2921	17.03
29	A"	3031	2907	2.26
30	A"	1490	1430	6.70
31	A"	1460	1400	9.45
32	A"	1386	1329	2.85
33	A"	1373	1317	7.05
34	A"	1345	1290	16.35
35	A"	1294	1241	1.43
36	A"	1247	1196	23.56
37	A"	1149	1102	17.34
38	A"	1095	1051	1.98
39	A"	1063	1020	5.20
40	A"	927	889	7.41
41	A"	906	869	0.30
42	A"	761	730	4.66
43	A"	495	475	9.92
44	A"	415	398	2.37
45	A"	174	167	0.78

Unscaled Zero Point Vibrational Energy (zpe) 33236.9 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 31880.8 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 mPW1PW91/cc-pVTZ

A	B	C
0.14190	0.08389	0.05874

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.410	1.076	0.000
C2	0.157	0.497	1.276
C3	0.157	0.497	-1.276
C4	0.157	-1.033	1.256
C5	0.157	-1.033	-1.256
C6	0.823	-1.577	0.000
O7	-1.255	1.937	0.000
H8	-0.404	0.900	2.117
H9	1.190	0.853	1.362
H10	-0.404	0.900	-2.117
H11	1.190	0.853	-1.362
H12	-0.876	-1.391	1.300
H13	0.654	-1.411	2.151
H14	-0.876	-1.391	-1.300
H15	0.654	-1.411	-2.151
H16	0.789	-2.668	0.000
H17	1.882	-1.299	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5111	1.5111	2.5191	2.5191	2.9256	1.2062	2.1244	2.1129	2.1244	2.1129	2.8270	3.4557	2.8270	3.4557	3.9312	3.3005
C2	1.5111		2.5512	1.5302	2.9581	2.5245	2.3860	1.0887	1.0958	3.4623	2.8550	2.1519	2.1571	3.3565	3.9533	3.4705	2.7981
C3	1.5111	2.5512		2.9581	1.5302	2.5245	2.3860	3.4623	2.8550	1.0887	1.0958	3.3565	3.9533	2.1519	2.1571	3.4705	2.7981
C4	2.5191	1.5302	2.9581		2.5120	1.5225	3.5200	2.1891	2.1528	3.9280	3.3880	1.0937	1.0912	2.7803	3.4637	2.1565	2.1507
C5	2.5191	2.9581	1.5302	2.5120		1.5225	3.5200	3.9280	3.3880	2.1891	2.1528	2.7803	3.4637	1.0937	1.0912	2.1565	2.1507
C6	2.9256	2.5245	2.5245	1.5225	1.5225		4.0824	3.4820	2.8096	3.4820	2.8096	2.1479	2.1640	2.1479	2.1640	1.0916	1.0948
O7	1.2062	2.3860	2.3860	3.5200	3.5200	4.0824		2.5062	3.0009	2.5062	3.0009	3.5927	4.4132	3.5927	4.4132	5.0380	4.5067
H8	2.1244	1.0887	3.4623	2.1891	3.9280	3.4820	2.5062		1.7642	4.2343	3.8273	2.4771	2.5416	4.1411	4.9674	4.3169	3.8137
H9	2.1129	1.0958	2.8550	2.1528	3.3880	2.8096	3.0009	1.7642		3.8273	2.7244	3.0502	2.4563	4.0484	4.2135	3.7964	2.6391
H10	2.1244	3.4623	1.0887	3.9280	2.1891	3.4820	2.5062	4.2343	3.8273		1.7642	4.1411	4.9674	2.4771	2.5416	4.3169	3.8137
H11	2.1129	2.8550	1.0958	3.3880	2.1528	2.8096	3.0009	3.8273	2.7244	1.7642		4.0484	4.2135	3.0502	2.4563	3.7964	2.6391
H12	2.8270	2.1519	3.3565	1.0937	2.7803	2.1479	3.5927	2.4771	3.0502	4.1411	4.0484		1.7503	2.6010	3.7753	2.4687	3.0507
H13	3.4557	2.1571	3.9533	1.0912	3.4637	2.1640	4.4132	2.5416	2.4563	4.9674	4.2135	1.7503		3.7753	4.3019	2.4951	2.4796
H14	2.8270	3.3565	2.1519	2.7803	1.0937	2.1479	3.5927	4.1411	4.0484	2.4771	3.0502	2.6010	3.7753		1.7503	2.4687	3.0507
H15	3.4557	3.9533	2.1571	3.4637	1.0912	2.1640	4.4132	4.9674	4.2135	2.5416	2.4563	3.7753	4.3019	1.7503		2.4951	2.4796
H16	3.9312	3.4705	3.4705	2.1565	2.1565	1.0916	5.0380	4.3169	3.7964	4.3169	3.7964	2.4687	2.4951	2.4687	2.4951		1.7522
H17	3.3005	2.7981	2.7981	2.1507	2.1507	1.0948	4.5067	3.8137	2.6391	3.8137	2.6391	3.0507	2.4796	3.0507	2.4796	1.7522

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.848	C1	C2	H8	108.508
C1	C2	H9	107.213	C1	C3	C5	111.848
C1	C3	H10	108.508	C1	C3	H11	107.213
C2	C1	C3	115.160	C2	C1	O7	122.420
C2	C4	C6	111.582	C2	C4	H12	109.058
C2	C4	H13	109.614	C3	C1	O7	122.420
C3	C5	C6	111.582	C3	C5	H14	109.058
C3	C5	H15	109.614	C4	C2	H8	112.324
C4	C2	H9	109.010	C4	C6	C5	111.175
C4	C6	H16	110.078	C4	C6	H17	109.432
C5	C3	H10	112.324	C5	C3	H11	109.010
C5	C6	H16	110.078	C5	C6	H17	109.432
C6	C4	H12	109.274	C6	C4	H13	110.701
C6	C5	H14	109.274	C6	C5	H15	110.701
H8	C2	H9	107.730	H10	C3	H11	107.730
H12	C4	H13	106.465	H14	C5	H15	106.465
H16	C6	H17	106.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.201
2	C	-0.155
3	C	-0.155
4	C	-0.156
5	C	-0.156
6	C	-0.157
7	O	-0.278
8	H	0.091
9	H	0.086
10	H	0.091
11	H	0.086
12	H	0.084
13	H	0.086
14	H	0.084
15	H	0.086
16	H	0.087
17	H	0.074

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

	x	y	z	Total
	2.111	-2.443	0.000	3.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.099	4.827	0.000
y	4.827	-48.355	0.000
z	0.000	0.000	-41.313

Traceless
	x	y	z
x	-0.265	4.827	0.000
y	4.827	-5.149	0.000
z	0.000	0.000	5.414

Polar
3z²-r²	10.827
x²-y²	3.256
xy	4.827
xz	0.000
yz	0.000

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

	x	y	z
x	9.287	-1.120	0.000
y	-1.120	10.651	0.000
z	0.000	0.000	10.523

<r²> (average value of r²) Å²

<r²>	207.176
(<r²>)^1/2	14.394

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: mPW1PW91/cc-pVTZ

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: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)