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	-270.681179
Energy at 298.15K	-270.690770
HF Energy	-270.681179
Nuclear repulsion energy	235.280076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2993	6.00
2	A	3091	2979	27.32
3	A	3034	2923	25.15
4	A	3026	2916	2.81
5	A	1796	1731	247.89
6	A	1521	1466	1.15
7	A	1461	1408	0.04
8	A	1346	1297	0.36
9	A	1310	1262	1.43
10	A	1224	1180	0.12
11	A	1175	1132	0.48
12	A	1034	996	0.82
13	A	960	925	0.23
14	A	897	865	0.36
15	A	807	778	1.58
16	A	705	679	1.29
17	A	560	539	5.47
18	A	228	220	0.18
19	B	3107	2994	28.07
20	B	3096	2984	37.10
21	B	3039	2929	43.26
22	B	3026	2916	6.82
23	B	1508	1453	4.31
24	B	1461	1408	18.45
25	B	1345	1297	2.66
26	B	1300	1253	5.61
27	B	1257	1211	2.04
28	B	1166	1124	2.36
29	B	1145	1104	73.48
30	B	970	935	10.21
31	B	920	887	0.50
32	B	840	810	11.66
33	B	576	555	2.27
34	B	469	452	5.22
35	B	444	428	2.38
36	B	104	100	5.20

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.924
C3	0.000	1.241	0.028
C4	0.000	-1.241	0.028
C5	0.307	0.708	-1.377
C6	-0.307	-0.708	-1.377
H7	-1.009	1.670	0.075
H8	1.009	-1.670	0.075
H9	0.690	1.996	0.408
H10	-0.690	-1.996	0.408
H11	-0.092	1.340	-2.173
H12	0.092	-1.340	-2.173
H13	1.390	0.641	-1.522
H14	-1.390	-0.641	-1.522

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2100	2.4436	2.4436	3.5945	3.5945	2.8362	2.8362	2.7271	2.7271	4.5109	4.5109	3.9626	3.9626
C2	1.2100		1.5299	1.5299	2.4266	2.4266	2.1274	2.1274	2.1737	2.1737	3.3750	3.3750	2.8845	2.8845
C3	2.4436	1.5299		2.4813	1.5338	2.4223	1.0971	3.0807	1.0911	3.3308	2.2053	3.3930	2.1665	2.8060
C4	2.4436	1.5299	2.4813		2.4223	1.5338	3.0807	1.0971	3.3308	1.0911	3.3930	2.2053	2.8060	2.1665
C5	3.5945	2.4266	1.5338	2.4223		1.5437	2.1822	2.8734	2.2338	3.3898	1.0914	2.2078	1.0949	2.1722
C6	3.5945	2.4266	2.4223	1.5338	1.5437		2.8734	2.1822	3.3898	2.2338	2.2078	1.0914	2.1722	1.0949
H7	2.8362	2.1274	1.0971	3.0807	2.1822	2.8734		3.9016	1.7616	3.6943	2.4495	3.9143	3.0593	2.8342
H8	2.8362	2.1274	3.0807	1.0971	2.8734	2.1822	3.9016		3.6943	1.7616	3.9143	2.4495	2.8342	3.0593
H9	2.7271	2.1737	1.0911	3.3308	2.2338	3.3898	1.7616	3.6943		4.2233	2.7752	4.2594	2.4592	3.8729
H10	2.7271	2.1737	3.3308	1.0911	3.3898	2.2338	3.6943	1.7616	4.2233		4.2594	2.7752	3.8729	2.4592
H11	4.5109	3.3750	2.2053	3.3930	1.0914	2.2078	2.4495	3.9143	2.7752	4.2594		2.6861	1.7633	2.4557
H12	4.5109	3.3750	3.3930	2.2053	2.2078	1.0914	3.9143	2.4495	4.2594	2.7752	2.6861		2.4557	1.7633
H13	3.9626	2.8845	2.1665	2.8060	1.0949	2.1722	3.0593	2.8342	2.4592	3.8729	1.7633	2.4557		3.0608
H14	3.9626	2.8845	2.8060	2.1665	2.1722	1.0949	2.8342	3.0593	3.8729	2.4592	2.4557	1.7633	3.0608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.812	O1	C2	C4	125.812
C2	C3	C5	104.756	C2	C3	H7	107.005
C2	C3	H9	110.954	C2	C4	C6	104.756
C2	C4	H8	107.005	C2	C4	H10	110.954
C3	C2	C4	108.375	C3	C5	C6	103.836
C3	C5	H11	113.216	C3	C5	H13	109.883
C4	C6	C5	103.836	C4	C6	H12	113.216
C4	C6	H14	109.883	C5	C3	H7	110.997
C5	C3	H9	115.619	C5	C6	H12	112.701
C5	C6	H14	109.651	C6	C4	H8	110.997
C6	C4	H10	115.619	C6	C5	H11	112.701
C6	C5	H13	109.651	H7	C3	H9	107.230
H8	C4	H10	107.230	H11	C5	H13	107.520
H12	C6	H14	107.520

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: TPSSh/TZVP

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	-0.255
2	C	0.075
3	C	-0.195
4	C	-0.195
5	C	-0.222
6	C	-0.222
7	H	0.131
8	H	0.131
9	H	0.138
10	H	0.138
11	H	0.124
12	H	0.124
13	H	0.115
14	H	0.115

	x	y	z
x	7.110	0.073	0.000
y	0.073	8.879	0.000
z	0.000	0.000	9.621

<r²>	153.144
(<r²>)^1/2	12.375

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)