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	-270.608598
Energy at 298.15K	-270.618263
HF Energy	-270.608598
Nuclear repulsion energy	236.540584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3001	4.47
2	A	3118	2987	20.84
3	A	3057	2929	23.61
4	A	3051	2923	1.09
5	A	1844	1767	267.95
6	A	1510	1447	2.17
7	A	1449	1388	0.01
8	A	1346	1290	0.12
9	A	1312	1257	1.79
10	A	1225	1173	0.15
11	A	1185	1136	0.44
12	A	1051	1007	0.73
13	A	962	922	0.17
14	A	916	877	0.43
15	A	823	789	2.01
16	A	715	685	0.94
17	A	569	546	5.92
18	A	231	222	0.13
19	B	3133	3001	17.93
20	B	3122	2992	27.15
21	B	3063	2935	36.31
22	B	3051	2924	3.77
23	B	1497	1434	5.55
24	B	1448	1387	22.30
25	B	1348	1292	2.09
26	B	1303	1249	8.66
27	B	1263	1210	4.13
28	B	1175	1126	39.06
29	B	1167	1118	31.31
30	B	984	943	9.47
31	B	927	888	0.60
32	B	850	814	10.35
33	B	588	564	2.63
34	B	477	457	6.25
35	B	454	435	2.52
36	B	105	101	5.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.919
C3	0.000	1.232	0.029
C4	0.000	-1.232	0.029
C5	0.299	0.706	-1.370
C6	-0.299	-0.706	-1.370
H7	-1.006	1.661	0.083
H8	1.006	-1.661	0.083
H9	0.688	1.986	0.408
H10	-0.688	-1.986	0.408
H11	-0.105	1.335	-2.162
H12	0.105	-1.335	-2.162
H13	1.379	0.648	-1.523
H14	-1.379	-0.648	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2014	2.4274	2.4274	3.5742	3.5742	2.8145	2.8145	2.7107	2.7107	4.4868	4.4868	3.9492	3.9492
C2	1.2014		1.5202	1.5202	2.4146	2.4146	2.1142	2.1142	2.1627	2.1627	3.3594	3.3594	2.8785	2.8785
C3	2.4274	1.5202		2.4650	1.5249	2.4100	1.0945	3.0640	1.0884	3.3126	2.1960	3.3769	2.1570	2.8016
C4	2.4274	1.5202	2.4650		2.4100	1.5249	3.0640	1.0945	3.3126	1.0884	3.3769	2.1960	2.8016	2.1570
C5	3.5742	2.4146	1.5249	2.4100		1.5344	2.1743	2.8667	2.2252	3.3743	1.0886	2.1980	1.0923	2.1626
C6	3.5742	2.4146	2.4100	1.5249	1.5344		2.8667	2.1743	3.3743	2.2252	2.1980	1.0886	2.1626	1.0923
H7	2.8145	2.1142	1.0945	3.0640	2.1743	2.8667		3.8839	1.7549	3.6751	2.4408	3.9054	3.0484	2.8379
H8	2.8145	2.1142	3.0640	1.0945	2.8667	2.1743	3.8839		3.6751	1.7549	3.9054	2.4408	2.8379	3.0484
H9	2.7107	2.1627	1.0884	3.3126	2.2252	3.3743	1.7549	3.6751		4.2029	2.7675	4.2392	2.4484	3.8655
H10	2.7107	2.1627	3.3126	1.0884	3.3743	2.2252	3.6751	1.7549	4.2029		4.2392	2.7675	3.8655	2.4484
H11	4.4868	3.3594	2.1960	3.3769	1.0886	2.1980	2.4408	3.9054	2.7675	4.2392		2.6781	1.7562	2.4424
H12	4.4868	3.3594	3.3769	2.1960	2.1980	1.0886	3.9054	2.4408	4.2392	2.7675	2.6781		2.4424	1.7562
H13	3.9492	2.8785	2.1570	2.8016	1.0923	2.1626	3.0484	2.8379	2.4484	3.8655	1.7562	2.4424		3.0484
H14	3.9492	2.8785	2.8016	2.1570	2.1626	1.0923	2.8379	3.0484	3.8655	2.4484	2.4424	1.7562	3.0484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.829	O1	C2	C4	125.829
C2	C3	C5	104.927	C2	C3	H7	106.785
C2	C3	H9	110.922	C2	C4	C6	104.927
C2	C4	H8	106.785	C2	C4	H10	110.922
C3	C2	C4	108.342	C3	C5	C6	103.951
C3	C5	H11	113.278	C3	C5	H13	109.900
C4	C6	C5	103.951	C4	C6	H12	113.278
C4	C6	H14	109.900	C5	C3	H7	111.149
C5	C3	H9	115.739	C5	C6	H12	112.744
C5	C6	H14	109.682	C6	C4	H8	111.149
C6	C4	H10	115.739	C6	C5	H11	112.744
C6	C5	H13	109.682	H7	C3	H9	107.020
H8	C4	H10	107.020	H11	C5	H13	107.265
H12	C6	H14	107.265

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: mPW1PW91/aug-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

Number	Element	Mulliken
1	O	-0.808
2	C	0.669
3	C	-0.295
4	C	-0.295
5	C	-0.284
6	C	-0.284
7	H	0.163
8	H	0.163
9	H	0.181
10	H	0.181
11	H	0.155
12	H	0.155
13	H	0.149
14	H	0.149

	x	y	z
x	7.397	0.096	0.000
y	0.096	9.293	0.000
z	0.000	0.000	10.020

<r²>	151.745
(<r²>)^1/2	12.318

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)