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	-271.707027
Energy at 298.15K
HF Energy	-271.707027
Nuclear repulsion energy	239.156106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3019	26.04
2	A₁	3060	2942	2.63
3	A₁	3035	2918	24.81
4	A₁	1821	1751	113.62
5	A₁	1491	1433	6.48
6	A₁	1452	1396	14.27
7	A₁	1406	1351	9.36
8	A₁	1347	1295	6.95
9	A₁	1116	1073	1.62
10	A₁	1025	986	1.97
11	A₁	785	755	2.43
12	A₁	407	391	0.40
13	A₁	190	183	0.61
14	A₂	3146	3024	0.00
15	A₂	3058	2940	0.00
16	A₂	1485	1427	0.00
17	A₂	1256	1208	0.00
18	A₂	993	954	0.00
19	A₂	703	676	0.00
20	A₂	193	186	0.00
21	A₂	32	31	0.00
22	B₁	3146	3025	35.43
23	B₁	3069	2950	16.72
24	B₁	1485	1428	12.20
25	B₁	1300	1250	0.50
26	B₁	1135	1091	0.09
27	B₁	819	787	11.44
28	B₁	468	450	0.05
29	B₁	167	161	0.27
30	B₁	69	66	0.22
31	B₂	3140	3019	12.89
32	B₂	3060	2942	39.84
33	B₂	3026	2909	12.55
34	B₂	1491	1433	10.76
35	B₂	1438	1383	2.34
36	B₂	1405	1350	0.67
37	B₂	1383	1330	33.77
38	B₂	1139	1095	62.45
39	B₂	1005	966	15.59
40	B₂	976	939	17.64
41	B₂	624	600	3.88
42	B₂	301	290	12.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.071
C3	0.000	1.291	-0.732
C4	0.000	-1.291	-0.732
C5	0.000	2.544	0.132
C6	0.000	-2.544	0.132
H7	0.870	1.270	-1.402
H8	-0.870	1.270	-1.402
H9	-0.870	-1.270	-1.402
H10	0.870	-1.270	-1.402
H11	0.000	3.444	-0.489
H12	-0.879	2.570	0.780
H13	0.879	2.570	0.780
H14	0.000	-3.444	-0.489
H15	0.879	-2.570	0.780
H16	-0.879	-2.570	0.780

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2092	2.3906	2.3906	2.7912	2.7912	3.0928	3.0928	3.0928	3.0928	3.8723	2.7619	2.7619	3.8723	2.7619	2.7619
C2	1.2092		1.5204	1.5204	2.5446	2.5446	2.1308	2.1308	2.1308	2.1308	3.4896	2.8073	2.8073	3.4896	2.8073	2.8073
C3	2.3906	1.5204		2.5825	1.5213	3.9311	1.0990	1.0990	2.7866	2.7866	2.1666	2.1666	2.1666	4.7417	4.2389	4.2389
C4	2.3906	1.5204	2.5825		3.9311	1.5213	2.7866	2.7866	1.0990	1.0990	4.7417	4.2389	4.2389	2.1666	2.1666	2.1666
C5	2.7912	2.5446	1.5213	3.9311		5.0877	2.1758	2.1758	4.2015	4.2015	1.0937	1.0930	1.0930	6.0203	5.2293	5.2293
C6	2.7912	2.5446	3.9311	1.5213	5.0877		4.2015	4.2015	2.1758	2.1758	6.0203	5.2293	5.2293	1.0937	1.0930	1.0930
H7	3.0928	2.1308	1.0990	2.7866	2.1758	4.2015		1.7409	3.0786	2.5391	2.5141	3.0848	2.5405	4.8797	4.4165	4.7505
H8	3.0928	2.1308	1.0990	2.7866	2.1758	4.2015	1.7409		2.5391	3.0786	2.5141	2.5405	3.0848	4.8797	4.7505	4.4165
H9	3.0928	2.1308	2.7866	1.0990	4.2015	2.1758	3.0786	2.5391		1.7409	4.8797	4.4165	4.7505	2.5141	3.0848	2.5405
H10	3.0928	2.1308	2.7866	1.0990	4.2015	2.1758	2.5391	3.0786	1.7409		4.8797	4.7505	4.4165	2.5141	2.5405	3.0848
H11	3.8723	3.4896	2.1666	4.7417	1.0937	6.0203	2.5141	2.5141	4.8797	4.8797		1.7747	1.7747	6.8886	6.2094	6.2094
H12	2.7619	2.8073	2.1666	4.2389	1.0930	5.2293	3.0848	2.5405	4.4165	4.7505	1.7747		1.7587	6.2094	5.4325	5.1399
H13	2.7619	2.8073	2.1666	4.2389	1.0930	5.2293	2.5405	3.0848	4.7505	4.4165	1.7747	1.7587		6.2094	5.1399	5.4325
H14	3.8723	3.4896	4.7417	2.1666	6.0203	1.0937	4.8797	4.8797	2.5141	2.5141	6.8886	6.2094	6.2094		1.7747	1.7747
H15	2.7619	2.8073	4.2389	2.1666	5.2293	1.0930	4.4165	4.7505	3.0848	2.5405	6.2094	5.4325	5.1399	1.7747		1.7587
H16	2.7619	2.8073	4.2389	2.1666	5.2293	1.0930	4.7505	4.4165	2.5405	3.0848	6.2094	5.1399	5.4325	1.7747	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.868	O1	C2	C4	121.868
C2	C3	C5	113.560	C2	C3	H7	107.781
C2	C3	H8	107.781	C2	C4	C6	113.560
C2	C4	H9	107.781	C2	C4	H10	107.781
C3	C2	C4	116.264	C3	C5	H11	110.837
C3	C5	H12	110.879	C3	C5	H13	110.879
C4	C6	H14	110.837	C4	C6	H15	110.879
C4	C6	H16	110.879	C5	C3	H7	111.254
C5	C3	H8	111.254	C6	C4	H9	111.254
C6	C4	H10	111.254	H7	C3	H8	104.749
H9	C4	H10	104.749	H11	C5	H12	108.496
H11	C5	H13	108.496	H12	C5	H13	107.130
H14	C6	H15	108.496	H14	C6	H16	108.496
H15	C6	H16	107.130

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.311
2	C	0.388
3	C	-0.332
4	C	-0.332
5	C	-0.442
6	C	-0.442
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.134
12	H	0.155
13	H	0.155
14	H	0.134
15	H	0.155
16	H	0.155

<r²>	214.409
(<r²>)^1/2	14.643

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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