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	-271.699312
Energy at 298.15K
HF Energy	-271.699312
Nuclear repulsion energy	238.756960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3035	24.45
2	A₁	3060	2953	2.17
3	A₁	3036	2929	27.63
4	A₁	1815	1752	124.52
5	A₁	1469	1418	6.62
6	A₁	1434	1383	13.34
7	A₁	1394	1345	12.88
8	A₁	1339	1292	6.48
9	A₁	1117	1078	1.15
10	A₁	1029	993	2.72
11	A₁	790	763	2.24
12	A₁	410	396	0.46
13	A₁	193	186	0.58
14	A₂	3149	3038	0.00
15	A₂	3061	2954	0.00
16	A₂	1460	1409	0.00
17	A₂	1247	1204	0.00
18	A₂	988	953	0.00
19	A₂	703	678	0.00
20	A₂	205	197	0.00
21	A₂	24	23	0.00
22	B₁	3149	3039	33.85
23	B₁	3072	2964	18.19
24	B₁	1460	1409	14.16
25	B₁	1293	1247	0.44
26	B₁	1125	1085	0.25
27	B₁	820	791	12.22
28	B₁	469	452	0.26
29	B₁	177	171	0.23
30	B₁	69	67	0.19
31	B₂	3144	3034	12.66
32	B₂	3059	2952	42.58
33	B₂	3027	2921	14.66
34	B₂	1470	1419	15.00
35	B₂	1418	1369	0.90
36	B₂	1394	1345	5.01
37	B₂	1383	1335	33.62
38	B₂	1139	1100	57.35
39	B₂	1009	973	20.83
40	B₂	982	948	13.43
41	B₂	625	603	3.85
42	B₂	306	295	13.24

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.068
C3	0.000	1.293	-0.731
C4	0.000	-1.293	-0.731
C5	0.000	2.545	0.131
C6	0.000	-2.545	0.131
H7	0.875	1.270	-1.406
H8	-0.875	1.270	-1.406
H9	-0.875	-1.270	-1.406
H10	0.875	-1.270	-1.406
H11	0.000	3.451	-0.492
H12	-0.884	2.572	0.785
H13	0.884	2.572	0.785
H14	0.000	-3.451	-0.492
H15	0.884	-2.572	0.785
H16	-0.884	-2.572	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2144	2.3924	2.3924	2.7927	2.7927	3.0992	3.0992	3.0992	3.0992	3.8805	2.7652	2.7652	3.8805	2.7652	2.7652
C2	1.2144		1.5197	1.5197	2.5454	2.5454	2.1332	2.1332	2.1332	2.1332	3.4963	2.8131	2.8131	3.4963	2.8131	2.8131
C3	2.3924	1.5197		2.5859	1.5199	3.9332	1.1057	1.1057	2.7909	2.7909	2.1714	2.1718	2.1718	4.7501	4.2451	4.2451
C4	2.3924	1.5197	2.5859		3.9332	1.5199	2.7909	2.7909	1.1057	1.1057	4.7501	4.2451	4.2451	2.1714	2.1718	2.1718
C5	2.7927	2.5454	1.5199	3.9332		5.0893	2.1807	2.1807	4.2046	4.2046	1.1003	1.0999	1.0999	6.0281	5.2339	5.2339
C6	2.7927	2.5454	3.9332	1.5199	5.0893		4.2046	4.2046	2.1807	2.1807	6.0281	5.2339	5.2339	1.1003	1.0999	1.0999
H7	3.0992	2.1332	1.1057	2.7909	2.1807	4.2046		1.7503	3.0841	2.5394	2.5219	3.0974	2.5493	4.8875	4.4231	4.7601
H8	3.0992	2.1332	1.1057	2.7909	2.1807	4.2046	1.7503		2.5394	3.0841	2.5219	2.5493	3.0974	4.8875	4.7601	4.4231
H9	3.0992	2.1332	2.7909	1.1057	4.2046	2.1807	3.0841	2.5394		1.7503	4.8875	4.4231	4.7601	2.5219	3.0974	2.5493
H10	3.0992	2.1332	2.7909	1.1057	4.2046	2.1807	2.5394	3.0841	1.7503		4.8875	4.7601	4.4231	2.5219	2.5493	3.0974
H11	3.8805	3.4963	2.1714	4.7501	1.1003	6.0281	2.5219	2.5219	4.8875	4.8875		1.7847	1.7847	6.9023	6.2207	6.2207
H12	2.7652	2.8131	2.1718	4.2451	1.0999	5.2339	3.0974	2.5493	4.4231	4.7601	1.7847		1.7684	6.2207	5.4403	5.1449
H13	2.7652	2.8131	2.1718	4.2451	1.0999	5.2339	2.5493	3.0974	4.7601	4.4231	1.7847	1.7684		6.2207	5.1449	5.4403
H14	3.8805	3.4963	4.7501	2.1714	6.0281	1.1003	4.8875	4.8875	2.5219	2.5219	6.9023	6.2207	6.2207		1.7847	1.7847
H15	2.7652	2.8131	4.2451	2.1718	5.2339	1.0999	4.4231	4.7601	3.0974	2.5493	6.2207	5.4403	5.1449	1.7847		1.7684
H16	2.7652	2.8131	4.2451	2.1718	5.2339	1.0999	4.7601	4.4231	2.5493	3.0974	6.2207	5.1449	5.4403	1.7847	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.700	O1	C2	C4	121.700
C2	C3	C5	113.740	C2	C3	H7	107.642
C2	C3	H8	107.642	C2	C4	C6	113.740
C2	C4	H9	107.642	C2	C4	H10	107.642
C3	C2	C4	116.600	C3	C5	H11	110.918
C3	C5	H12	110.975	C3	C5	H13	110.975
C4	C6	H14	110.918	C4	C6	H15	110.975
C4	C6	H16	110.975	C5	C3	H7	111.336
C5	C3	H8	111.336	C6	C4	H9	111.336
C6	C4	H10	111.336	H7	C3	H8	104.648
H9	C4	H10	104.648	H11	C5	H12	108.418
H11	C5	H13	108.418	H12	C5	H13	107.000
H14	C6	H15	108.418	H14	C6	H16	108.418
H15	C6	H16	107.000

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: B3PW91/cc-pVDZ

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	-0.220
2	C	0.054
3	C	-0.115
4	C	-0.115
5	C	-0.060
6	C	-0.060
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.036
12	H	0.055
13	H	0.055
14	H	0.036
15	H	0.055
16	H	0.055

<r²>	215.048
(<r²>)^1/2	14.665

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)