CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-267.179473
Energy at 298.15K	-267.188860
HF Energy	-267.179473
Nuclear repulsion energy	232.048120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3536	0.05
2	A	3523	3523	0.05
3	A	3426	3426	0.54
4	A	3410	3410	1.40
5	A	1971	1971	42.93
6	A	1696	1696	0.10
7	A	1653	1653	0.01
8	A	1505	1505	1.25
9	A	1451	1451	0.08
10	A	1345	1345	0.35
11	A	1303	1303	0.09
12	A	1160	1160	0.52
13	A	1078	1078	0.12
14	A	1000	1000	0.11
15	A	877	877	0.04
16	A	792	792	0.93
17	A	598	598	0.81
18	A	220	220	0.00
19	B	3542	3542	0.77
20	B	3523	3523	0.23
21	B	3425	3425	1.19
22	B	3408	3408	2.90
23	B	1683	1683	0.99
24	B	1653	1653	6.30
25	B	1493	1493	2.44
26	B	1429	1429	2.10
27	B	1373	1373	0.41
28	B	1253	1253	2.67
29	B	1239	1239	58.75
30	B	1079	1079	7.58
31	B	1017	1017	0.99
32	B	913	913	6.30
33	B	613	613	2.77
34	B	473	473	6.07
35	B	461	461	1.07
36	B	88	88	1.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.177
C2	0.000	0.000	0.943
C3	0.000	1.265	0.022
C4	0.000	-1.265	0.022
C5	0.299	0.717	-1.393
C6	-0.299	-0.717	-1.393
H7	-0.997	1.727	0.058
H8	0.997	-1.727	0.058
H9	0.731	2.008	0.365
H10	-0.731	-2.008	0.365
H11	-0.133	1.342	-2.183
H12	0.133	-1.342	-2.183
H13	1.384	0.664	-1.550
H14	-1.384	-0.664	-1.550

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2342	2.4997	2.4997	3.6535	3.6535	2.9099	2.9099	2.8020	2.8020	4.5645	4.5645	4.0307	4.0307
C2	1.2342		1.5655	1.5655	2.4616	2.4616	2.1818	2.1818	2.2138	2.2138	3.4051	3.4051	2.9275	2.9275
C3	2.4997	1.5655		2.5310	1.5461	2.4535	1.0994	3.1545	1.0972	3.3716	2.2103	3.4176	2.1787	2.8471
C4	2.4997	1.5655	2.5310		2.4535	1.5461	3.1545	1.0994	3.3716	1.0972	3.4176	2.2103	2.8471	2.1787
C5	3.6535	2.4616	1.5461	2.4535		1.5535	2.1920	2.9268	2.2231	3.4022	1.0967	2.2121	1.0977	2.1822
C6	3.6535	2.4616	2.4535	1.5461	1.5535		2.9268	2.1920	3.4022	2.2231	2.2121	1.0967	2.1822	1.0977
H7	2.9099	2.1818	1.0994	3.1545	2.1920	2.9268		3.9885	1.7777	3.7569	2.4329	3.9652	3.0636	2.9070
H8	2.9099	2.1818	3.1545	1.0994	2.9268	2.1920	3.9885		3.7569	1.7777	3.9652	2.4329	2.9070	3.0636
H9	2.8020	2.2138	1.0972	3.3716	2.2231	3.4022	1.7777	3.7569		4.2738	2.7719	4.2514	2.4287	3.9086
H10	2.8020	2.2138	3.3716	1.0972	3.4022	2.2231	3.7569	1.7777	4.2738		4.2514	2.7719	3.9086	2.4287
H11	4.5645	3.4051	2.2103	3.4176	1.0967	2.2121	2.4329	3.9652	2.7719	4.2514		2.6977	1.7785	2.4474
H12	4.5645	3.4051	3.4176	2.2103	2.2121	1.0967	3.9652	2.4329	4.2514	2.7719	2.6977		2.4474	1.7785
H13	4.0307	2.9275	2.1787	2.8471	1.0977	2.1822	3.0636	2.9070	2.4287	3.9086	1.7785	2.4474		3.0696
H14	4.0307	2.9275	2.8471	2.1787	2.1822	1.0977	2.9070	3.0636	3.9086	2.4287	2.4474	1.7785	3.0696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.062	O1	C2	C4	126.062
C2	C3	C5	104.576	C2	C3	H7	108.650
C2	C3	H9	111.274	C2	C4	C6	104.576
C2	C4	H8	108.650	C2	C4	H10	111.274
C3	C2	C4	107.876	C3	C5	C6	104.664
C3	C5	H11	112.402	C3	C5	H13	109.827
C4	C6	C5	104.664	C4	C6	H12	112.402
C4	C6	H14	109.827	C5	C3	H7	110.775
C5	C3	H9	113.416	C5	C6	H12	112.013
C5	C6	H14	109.599	C6	C4	H8	110.775
C6	C4	H10	113.416	C6	C5	H11	112.013
C6	C5	H13	109.599	H7	C3	H9	108.063
H8	C4	H10	108.063	H11	C5	H13	108.288
H12	C6	H14	108.288

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: M06-2X/STO-3G

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

Number	Element	Mulliken
1	O	-0.190
2	C	0.167
3	C	-0.156
4	C	-0.156
5	C	-0.129
6	C	-0.129
7	H	0.078
8	H	0.078
9	H	0.079
10	H	0.079
11	H	0.071
12	H	0.071
13	H	0.068
14	H	0.068

	x	y	z
x	3.313	0.011	0.000
y	0.011	4.132	0.000
z	0.000	0.000	4.859

<r²>	154.964
(<r²>)^1/2	12.448

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)