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	-270.533963
Energy at 298.15K	-270.543588
HF Energy	-270.533963
Nuclear repulsion energy	235.704322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3000	7.21
2	A	3103	2988	25.49
3	A	3044	2931	27.81
4	A	3037	2924	3.53
5	A	1845	1776	247.74
6	A	1518	1462	2.74
7	A	1459	1404	0.01
8	A	1349	1299	0.10
9	A	1314	1265	2.57
10	A	1227	1181	0.09
11	A	1186	1141	0.30
12	A	1048	1009	0.90
13	A	968	931	0.37
14	A	911	877	0.62
15	A	817	787	1.10
16	A	713	687	0.97
17	A	566	545	5.56
18	A	233	224	0.13
19	B	3117	3001	33.69
20	B	3108	2992	34.41
21	B	3050	2936	44.27
22	B	3037	2924	8.50
23	B	1504	1448	7.07
24	B	1459	1404	23.87
25	B	1347	1297	1.73
26	B	1307	1258	7.61
27	B	1263	1216	3.96
28	B	1177	1133	4.38
29	B	1159	1116	77.13
30	B	982	945	13.20
31	B	930	896	0.90
32	B	848	816	11.88
33	B	587	565	2.82
34	B	474	456	4.69
35	B	453	436	3.39
36	B	105	101	5.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.925
C3	0.000	1.237	0.029
C4	0.000	-1.237	0.029
C5	0.299	0.709	-1.375
C6	-0.299	-0.709	-1.375
H7	-1.006	1.674	0.082
H8	1.006	-1.674	0.082
H9	0.691	1.992	0.408
H10	-0.691	-1.992	0.408
H11	-0.108	1.339	-2.170
H12	0.108	-1.339	-2.170
H13	1.383	0.654	-1.531
H14	-1.383	-0.654	-1.531

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2033	2.4364	2.4364	3.5869	3.5869	2.8283	2.8283	2.7212	2.7212	4.5031	4.5031	3.9658	3.9658
C2	1.2033		1.5271	1.5271	2.4254	2.4254	2.1269	2.1269	2.1711	2.1711	3.3738	3.3738	2.8930	2.8930
C3	2.4364	1.5271		2.4732	1.5293	2.4180	1.0982	3.0800	1.0922	3.3237	2.2038	3.3882	2.1644	2.8137
C4	2.4364	1.5271	2.4732		2.4180	1.5293	3.0800	1.0982	3.3237	1.0922	3.3882	2.2038	2.8137	2.1644
C5	3.5869	2.4254	1.5293	2.4180		1.5394	2.1814	2.8817	2.2317	3.3852	1.0925	2.2054	1.0962	2.1702
C6	3.5869	2.4254	2.4180	1.5293	1.5394		2.8817	2.1814	3.3852	2.2317	2.2054	1.0925	2.1702	1.0962
H7	2.8283	2.1269	1.0982	3.0800	2.1814	2.8817		3.9060	1.7574	3.6941	2.4480	3.9232	3.0577	2.8570
H8	2.8283	2.1269	3.0800	1.0982	2.8817	2.1814	3.9060		3.6941	1.7574	3.9232	2.4480	2.8570	3.0577
H9	2.7212	2.1711	1.0922	3.3237	2.2317	3.3852	1.7574	3.6941		4.2175	2.7770	4.2526	2.4556	3.8810
H10	2.7212	2.1711	3.3237	1.0922	3.3852	2.2317	3.6941	1.7574	4.2175		4.2526	2.7770	3.8810	2.4556
H11	4.5031	3.3738	2.2038	3.3882	1.0925	2.2054	2.4480	3.9232	2.7770	4.2526		2.6867	1.7604	2.4504
H12	4.5031	3.3738	3.3882	2.2038	2.2054	1.0925	3.9232	2.4480	4.2526	2.7770	2.6867		2.4504	1.7604
H13	3.9658	2.8930	2.1644	2.8137	1.0962	2.1702	3.0577	2.8570	2.4556	3.8810	1.7604	2.4504		3.0587
H14	3.9658	2.8930	2.8137	2.1644	2.1702	1.0962	2.8570	3.0577	3.8810	2.4556	2.4504	1.7604	3.0587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.926	O1	C2	C4	125.926
C2	C3	C5	105.037	C2	C3	H7	107.092
C2	C3	H9	110.877	C2	C4	C6	105.037
C2	C4	H8	107.092	C2	C4	H10	110.877
C3	C2	C4	108.147	C3	C5	C6	103.990
C3	C5	H11	113.347	C3	C5	H13	109.954
C4	C6	C5	103.990	C4	C6	H12	113.347
C4	C6	H14	109.954	C5	C3	H7	111.179
C5	C3	H9	115.699	C5	C6	H12	112.741
C5	C6	H14	109.711	C6	C4	H8	111.179
C6	C4	H10	115.699	C6	C5	H11	112.741
C6	C5	H13	109.711	H7	C3	H9	106.700
H8	C4	H10	106.700	H11	C5	H13	107.088
H12	C6	H14	107.088

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/6-311G*

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	-0.308
2	C	0.341
3	C	-0.526
4	C	-0.526
5	C	-0.453
6	C	-0.453
7	H	0.250
8	H	0.250
9	H	0.253
10	H	0.253
11	H	0.232
12	H	0.232
13	H	0.227
14	H	0.227

	x	y	z
x	6.702	0.063	0.000
y	0.063	8.382	0.000
z	0.000	0.000	8.911

<r²>	152.601
(<r²>)^1/2	12.353

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)