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	-268.802787
Energy at 298.15K	-268.812478
HF Energy	-268.802787
Nuclear repulsion energy	234.437661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3043	8.14
2	A	3154	3038	8.76
3	A	3087	2974	16.23
4	A	3072	2960	5.20
5	A	1807	1741	148.75
6	A	1551	1494	3.69
7	A	1495	1441	0.47
8	A	1374	1324	0.05
9	A	1338	1289	9.36
10	A	1263	1216	0.10
11	A	1193	1149	0.02
12	A	1062	1023	0.97
13	A	1008	971	0.65
14	A	915	881	0.91
15	A	821	791	0.04
16	A	718	692	0.94
17	A	568	547	5.64
18	A	243	234	0.07
19	B	3165	3048	19.48
20	B	3154	3039	11.39
21	B	3093	2980	25.53
22	B	3071	2959	2.70
23	B	1542	1486	10.26
24	B	1495	1440	31.00
25	B	1375	1324	0.23
26	B	1342	1292	1.71
27	B	1290	1243	0.33
28	B	1216	1171	0.26
29	B	1141	1099	85.84
30	B	989	952	21.72
31	B	955	920	1.08
32	B	864	832	19.21
33	B	594	573	2.98
34	B	479	462	0.67
35	B	452	435	6.36
36	B	101	97	4.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.151
C2	0.000	0.000	0.928
C3	0.000	1.240	0.022
C4	0.000	-1.240	0.022
C5	-0.314	-0.706	-1.380
C6	0.314	0.706	-1.380
H7	-1.012	1.669	0.054
H8	1.012	-1.669	0.054
H9	0.696	1.993	0.398
H10	-0.696	-1.993	0.398
H11	1.400	0.624	-1.514
H12	-1.400	-0.624	-1.514
H13	-0.084	1.340	-2.176
H14	0.084	-1.340	-2.176

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2232	2.4645	2.4645	3.6156	3.6156	2.8653	2.8653	2.7444	2.7444	3.9727	3.9727	4.5314	4.5314
C2	1.2232		1.5360	1.5360	2.4347	2.4347	2.1391	2.1391	2.1769	2.1769	2.8831	2.8831	3.3827	3.3827
C3	2.4645	1.5360		2.4796	2.4190	1.5326	1.1003	3.0805	1.0928	3.3287	2.1668	2.7913	2.2017	3.3905
C4	2.4645	1.5360	2.4796		1.5326	2.4190	3.0805	1.1003	3.3287	1.0928	2.7913	2.1668	3.3905	2.2017
C5	3.6156	2.4347	2.4190	1.5326		1.5459	2.8620	2.1785	3.3872	2.2286	2.1738	1.0970	2.2080	1.0928
C6	3.6156	2.4347	1.5326	2.4190	1.5459		2.1785	2.8620	2.2286	3.3872	1.0970	2.1738	1.0928	2.2080
H7	2.8653	2.1391	1.1003	3.0805	2.8620	2.1785		3.9049	1.7726	3.6926	3.0610	2.8053	2.4382	3.9036
H8	2.8653	2.1391	3.0805	1.1003	2.1785	2.8620	3.9049		3.6926	1.7726	2.8053	3.0610	3.9036	2.4382
H9	2.7444	2.1769	1.0928	3.3287	3.3872	2.2286	1.7726	3.6926		4.2229	2.4546	3.8601	2.7684	4.2565
H10	2.7444	2.1769	3.3287	1.0928	2.2286	3.3872	3.6926	1.7726	4.2229		3.8601	2.4546	4.2565	2.7684
H11	3.9727	2.8831	2.1668	2.7913	2.1738	1.0970	3.0610	2.8053	2.4546	3.8601		3.0655	1.7762	2.4556
H12	3.9727	2.8831	2.7913	2.1668	1.0970	2.1738	2.8053	3.0610	3.8601	2.4546	3.0655		2.4556	1.7762
H13	4.5314	3.3827	2.2017	3.3905	2.2080	1.0928	2.4382	3.9036	2.7684	4.2565	1.7762	2.4556		2.6863
H14	4.5314	3.3827	3.3905	2.2017	1.0928	2.2080	3.9036	2.4382	4.2565	2.7684	2.4556	1.7762	2.6863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.181	O1	C2	C4	126.181
C2	C3	C5	72.108	C2	C3	H7	107.310
C2	C3	H9	110.675	C2	C4	C6	72.108
C2	C4	H8	107.310	C2	C4	H10	110.675
C3	C2	C4	107.638	C3	C5	C6	38.013
C3	C5	H11	55.991	C3	C5	H13	56.607
C4	C6	C5	38.013	C4	C6	H12	55.991
C4	C6	H14	56.607	C5	C3	H7	102.238
C5	C3	H9	146.855	C5	C6	H12	28.405
C5	C6	H14	27.217	C6	C4	H8	102.238
C6	C4	H10	146.855	C6	C5	H11	28.405
C6	C5	H13	27.217	H7	C3	H9	107.845
H8	C4	H10	107.845	H11	C5	H13	47.820
H12	C6	H14	47.820

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/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

Number	Element	Mulliken
1	O	-0.459
2	C	0.464
3	C	-0.520
4	C	-0.520
5	C	-0.444
6	C	-0.444
7	H	0.256
8	H	0.256
9	H	0.253
10	H	0.253
11	H	0.226
12	H	0.226
13	H	0.227
14	H	0.227

	x	y	z
x	5.950	0.027	0.000
y	0.027	7.244	0.000
z	0.000	0.000	7.931

<r²>	153.684
(<r²>)^1/2	12.397

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)