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	-268.966858
Energy at 298.15K	-268.976300
HF Energy	-268.966858
Nuclear repulsion energy	231.339953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3027	9.08
2	A	3041	3021	16.06
3	A	2986	2966	19.30
4	A	2966	2947	6.41
5	A	1696	1684	128.81
6	A	1523	1513	1.19
7	A	1469	1459	0.01
8	A	1332	1324	0.25
9	A	1291	1283	4.13
10	A	1222	1214	0.05
11	A	1148	1141	0.03
12	A	1001	995	1.15
13	A	976	970	0.17
14	A	861	855	0.47
15	A	774	769	0.17
16	A	674	670	1.91
17	A	546	543	4.16
18	A	227	225	0.08
19	B	3052	3033	34.41
20	B	3042	3023	20.09
21	B	2992	2972	30.96
22	B	2966	2946	7.24
23	B	1515	1505	5.28
24	B	1468	1459	19.21
25	B	1332	1323	0.80
26	B	1298	1290	0.82
27	B	1242	1234	0.08
28	B	1171	1164	0.07
29	B	1055	1049	76.77
30	B	945	938	17.00
31	B	918	912	3.57
32	B	817	812	23.12
33	B	573	569	2.92
34	B	461	458	0.21
35	B	429	426	4.07
36	B	96	96	3.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.183
C2	0.000	0.000	0.945
C3	0.000	1.260	0.023
C4	0.000	-1.260	0.023
C5	0.312	0.721	-1.403
C6	-0.312	-0.721	-1.403
H7	-1.018	1.695	0.058
H8	1.018	-1.695	0.058
H9	0.705	2.016	0.399
H10	-0.705	-2.016	0.399
H11	-0.103	1.356	-2.199
H12	0.103	-1.356	-2.199
H13	1.404	0.647	-1.544
H14	-1.404	-0.647	-1.544

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2382	2.5013	2.5013	3.6712	3.6712	2.9025	2.9025	2.7833	2.7833	4.5889	4.5889	4.0352	4.0352
C2	1.2382		1.5616	1.5616	2.4759	2.4759	2.1666	2.1666	2.2047	2.2047	3.4260	3.4260	2.9302	2.9302
C3	2.5013	1.5616		2.5202	1.5557	2.4605	1.1070	3.1251	1.1003	3.3722	2.2265	3.4340	2.1913	2.8396
C4	2.5013	1.5616	2.5202		2.4605	1.5557	3.1251	1.1070	3.3722	1.1003	3.4340	2.2265	2.8396	2.1913
C5	3.6712	2.4759	1.5557	2.4605		1.5715	2.2022	2.9096	2.2533	3.4311	1.0999	2.2344	1.1036	2.1996
C6	3.6712	2.4759	2.4605	1.5557	1.5715		2.9096	2.2022	3.4311	2.2533	2.2344	1.0999	2.1996	1.1036
H7	2.9025	2.1666	1.1070	3.1251	2.2022	2.9096		3.9532	1.7856	3.7392	2.4591	3.9567	3.0867	2.8633
H8	2.9025	2.1666	3.1251	1.1070	2.9096	2.2022	3.9532		3.7392	1.7856	3.9567	2.4591	2.8633	3.0867
H9	2.7833	2.2047	1.1003	3.3722	2.2533	3.4311	1.7856	3.7392		4.2718	2.7998	4.2993	2.4770	3.9137
H10	2.7833	2.2047	3.3722	1.1003	3.4311	2.2533	3.7392	1.7856	4.2718		4.2993	2.7998	3.9137	2.4770
H11	4.5889	3.4260	2.2265	3.4340	1.0999	2.2344	2.4591	3.9567	2.7998	4.2993		2.7197	1.7896	2.4773
H12	4.5889	3.4260	3.4340	2.2265	2.2344	1.0999	3.9567	2.4591	4.2993	2.7998	2.7197		2.4773	1.7896
H13	4.0352	2.9302	2.1913	2.8396	1.1036	2.1996	3.0867	2.8633	2.4770	3.9137	1.7896	2.4773		3.0925
H14	4.0352	2.9302	2.8396	2.1913	2.1996	1.1036	2.8633	3.0867	3.9137	2.4770	2.4773	1.7896	3.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.207	O1	C2	C4	126.207
C2	C3	C5	105.169	C2	C3	H7	107.333
C2	C3	H9	110.639	C2	C4	C6	105.169
C2	C4	H8	107.333	C2	C4	H10	110.639
C3	C2	C4	107.587	C3	C5	C6	103.780
C3	C5	H11	112.823	C3	C5	H13	109.811
C4	C6	C5	103.780	C4	C6	H12	112.823
C4	C6	H14	109.811	C5	C3	H7	110.465
C5	C3	H9	114.996	C5	C6	H12	112.324
C5	C6	H14	109.382	C6	C4	H8	110.465
C6	C4	H10	114.996	C6	C5	H11	112.324
C6	C5	H13	109.382	H7	C3	H9	107.992
H8	C4	H10	107.992	H11	C5	H13	108.619
H12	C6	H14	108.619

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: BLYP/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	-0.416
2	C	0.415
3	C	-0.423
4	C	-0.423
5	C	-0.356
6	C	-0.356
7	H	0.211
8	H	0.211
9	H	0.205
10	H	0.205
11	H	0.181
12	H	0.181
13	H	0.183
14	H	0.183

	x	y	z
x	6.091	0.036	0.000
y	0.036	7.591	0.000
z	0.000	0.000	8.240

<r²>	157.499
(<r²>)^1/2	12.550

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)