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	-271.795608
Energy at 298.15K
HF Energy	-271.795608
Nuclear repulsion energy	238.127917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3026	30.54
2	A₁	3045	2954	2.10
3	A₁	3018	2928	29.91
4	A₁	1798	1744	120.20
5	A₁	1471	1427	5.92
6	A₁	1435	1392	11.53
7	A₁	1399	1357	9.33
8	A₁	1343	1303	7.62
9	A₁	1111	1078	1.55
10	A₁	1023	992	1.90
11	A₁	784	760	1.77
12	A₁	408	396	0.50
13	A₁	195	189	0.53
14	A₂	3124	3030	0.00
15	A₂	3035	2944	0.00
16	A₂	1462	1419	0.00
17	A₂	1250	1212	0.00
18	A₂	992	962	0.00
19	A₂	707	686	0.00
20	A₂	214	207	0.00
21	A₂	7	7	0.00
22	B₁	3124	3031	42.39
23	B₁	3047	2955	22.84
24	B₁	1463	1419	11.83
25	B₁	1293	1254	0.55
26	B₁	1129	1095	0.19
27	B₁	819	795	10.23
28	B₁	469	455	0.11
29	B₁	189	183	0.29
30	B₁	65	63	0.17
31	B₂	3119	3026	14.39
32	B₂	3045	2954	44.31
33	B₂	3008	2918	13.87
34	B₂	1472	1428	12.65
35	B₂	1420	1378	1.54
36	B₂	1398	1356	0.05
37	B₂	1380	1339	29.24
38	B₂	1137	1103	63.73
39	B₂	1007	977	14.73
40	B₂	972	943	18.59
41	B₂	622	604	4.17
42	B₂	310	301	13.09

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.067
C3	0.000	1.298	-0.733
C4	0.000	-1.298	-0.733
C5	0.000	2.554	0.133
C6	0.000	-2.554	0.133
H7	0.876	1.276	-1.408
H8	-0.876	1.276	-1.408
H9	-0.876	-1.276	-1.408
H10	0.876	-1.276	-1.408
H11	0.000	3.460	-0.492
H12	-0.885	2.581	0.787
H13	0.885	2.581	0.787
H14	0.000	-3.460	-0.492
H15	0.885	-2.581	0.787
H16	-0.885	-2.581	0.787

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2160	2.3981	2.3981	2.8010	2.8010	3.1050	3.1050	3.1050	3.1050	3.8892	2.7731	2.7731	3.8892	2.7731	2.7731
C2	1.2160		1.5248	1.5248	2.5547	2.5547	2.1386	2.1386	2.1386	2.1386	3.5053	2.8216	2.8216	3.5053	2.8216	2.8216
C3	2.3981	1.5248		2.5953	1.5259	3.9477	1.1063	1.1063	2.8013	2.8013	2.1763	2.1772	2.1772	4.7642	4.2587	4.2587
C4	2.3981	1.5248	2.5953		3.9477	1.5259	2.8013	2.8013	1.1063	1.1063	4.7642	4.2587	4.2587	2.1763	2.1772	2.1772
C5	2.8010	2.5547	1.5259	3.9477		5.1077	2.1854	2.1854	4.2203	4.2203	1.1010	1.1005	1.1005	6.0466	5.2512	5.2512
C6	2.8010	2.5547	3.9477	1.5259	5.1077		4.2203	4.2203	2.1854	2.1854	6.0466	5.2512	5.2512	1.1010	1.1005	1.1005
H7	3.1050	2.1386	1.1063	2.8013	2.1854	4.2203		1.7524	3.0958	2.5521	2.5258	3.1020	2.5537	4.9033	4.4379	4.7745
H8	3.1050	2.1386	1.1063	2.8013	2.1854	4.2203	1.7524		2.5521	3.0958	2.5258	2.5537	3.1020	4.9033	4.7745	4.4379
H9	3.1050	2.1386	2.8013	1.1063	4.2203	2.1854	3.0958	2.5521		1.7524	4.9033	4.4379	4.7745	2.5258	3.1020	2.5537
H10	3.1050	2.1386	2.8013	1.1063	4.2203	2.1854	2.5521	3.0958	1.7524		4.9033	4.7745	4.4379	2.5258	2.5537	3.1020
H11	3.8892	3.5053	2.1763	4.7642	1.1010	6.0466	2.5258	2.5258	4.9033	4.9033		1.7864	1.7864	6.9209	6.2382	6.2382
H12	2.7731	2.8216	2.1772	4.2587	1.1005	5.2512	3.1020	2.5537	4.4379	4.7745	1.7864		1.7695	6.2382	5.4566	5.1617
H13	2.7731	2.8216	2.1772	4.2587	1.1005	5.2512	2.5537	3.1020	4.7745	4.4379	1.7864	1.7695		6.2382	5.1617	5.4566
H14	3.8892	3.5053	4.7642	2.1763	6.0466	1.1010	4.9033	4.9033	2.5258	2.5258	6.9209	6.2382	6.2382		1.7864	1.7864
H15	2.7731	2.8216	4.2587	2.1772	5.2512	1.1005	4.4379	4.7745	3.1020	2.5537	6.2382	5.4566	5.1617	1.7864		1.7695
H16	2.7731	2.8216	4.2587	2.1772	5.2512	1.1005	4.7745	4.4379	2.5537	3.1020	6.2382	5.1617	5.4566	1.7864	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.674	O1	C2	C4	121.674
C2	C3	C5	113.738	C2	C3	H7	107.686
C2	C3	H8	107.686	C2	C4	C6	113.738
C2	C4	H9	107.686	C2	C4	H10	107.686
C3	C2	C4	116.652	C3	C5	H11	110.849
C3	C5	H12	110.948	C3	C5	H13	110.948
C4	C6	H14	110.849	C4	C6	H15	110.948
C4	C6	H16	110.948	C5	C3	H7	111.250
C5	C3	H8	111.250	C6	C4	H9	111.250
C6	C4	H10	111.250	H7	C3	H8	104.749
H9	C4	H10	104.749	H11	C5	H12	108.474
H11	C5	H13	108.474	H12	C5	H13	107.016
H14	C6	H15	108.474	H14	C6	H16	108.474
H15	C6	H16	107.016

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

using model chemistry: B3LYPultrafine/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	-0.210
2	C	0.042
3	C	-0.054
4	C	-0.054
5	C	0.009
6	C	0.009
7	H	0.029
8	H	0.029
9	H	0.029
10	H	0.029
11	H	0.010
12	H	0.030
13	H	0.030
14	H	0.010
15	H	0.030
16	H	0.030

<r²>	216.502
(<r²>)^1/2	14.714

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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