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	-271.889948
Energy at 298.15K
HF Energy	-271.889948
Nuclear repulsion energy	238.993762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	3002	33.50
2	A₁	3043	2942	1.79
3	A₁	3017	2917	26.21
4	A₁	1785	1726	125.31
5	A₁	1502	1452	6.75
6	A₁	1463	1415	18.40
7	A₁	1420	1373	8.68
8	A₁	1357	1312	7.83
9	A₁	1115	1078	2.62
10	A₁	1019	986	1.22
11	A₁	780	754	2.16
12	A₁	406	392	0.60
13	A₁	195	188	0.73
14	A₂	3111	3007	0.00
15	A₂	3026	2926	0.00
16	A₂	1495	1445	0.00
17	A₂	1266	1224	0.00
18	A₂	1005	972	0.00
19	A₂	712	688	0.00
20	A₂	208	201	0.00
21	A₂	20	19	0.00
22	B₁	3111	3008	46.84
23	B₁	3039	2937	18.77
24	B₁	1495	1445	13.68
25	B₁	1308	1265	0.46
26	B₁	1143	1105	0.07
27	B₁	824	796	9.35
28	B₁	468	452	0.00
29	B₁	188	182	0.33
30	B₁	63	61	0.26
31	B₂	3105	3001	12.67
32	B₂	3043	2942	47.36
33	B₂	3007	2906	14.59
34	B₂	1502	1452	10.47
35	B₂	1450	1402	2.43
36	B₂	1420	1373	2.69
37	B₂	1383	1337	29.18
38	B₂	1139	1101	63.29
39	B₂	1012	978	11.82
40	B₂	961	929	24.15
41	B₂	623	602	3.39
42	B₂	309	298	12.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.075
C3	0.000	1.292	-0.728
C4	0.000	-1.292	-0.728
C5	0.000	2.553	0.126
C6	0.000	-2.553	0.126
H7	0.868	1.268	-1.395
H8	-0.868	1.268	-1.395
H9	-0.868	-1.268	-1.395
H10	0.868	-1.268	-1.395
H11	0.000	3.443	-0.504
H12	-0.877	2.588	0.771
H13	0.877	2.588	0.771
H14	0.000	-3.443	-0.504
H15	0.877	-2.588	0.771
H16	-0.877	-2.588	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2101	2.3917	2.3917	2.8037	2.8037	3.0892	3.0892	3.0892	3.0892	3.8798	2.7800	2.7800	3.8798	2.7800	2.7800
C2	1.2101		1.5209	1.5209	2.5534	2.5534	2.1266	2.1266	2.1266	2.1266	3.4912	2.8195	2.8195	3.4912	2.8195	2.8195
C3	2.3917	1.5209		2.5838	1.5228	3.9384	1.0951	1.0951	2.7846	2.7846	2.1628	2.1667	2.1667	4.7402	4.2504	4.2504
C4	2.3917	1.5209	2.5838		3.9384	1.5228	2.7846	2.7846	1.0951	1.0951	4.7402	4.2504	4.2504	2.1628	2.1667	2.1667
C5	2.8037	2.5534	1.5228	3.9384		5.1058	2.1716	2.1716	4.2034	4.2034	1.0901	1.0892	1.0892	6.0289	5.2546	5.2546
C6	2.8037	2.5534	3.9384	1.5228	5.1058		4.2034	4.2034	2.1716	2.1716	6.0289	5.2546	5.2546	1.0901	1.0892	1.0892
H7	3.0892	2.1266	1.0951	2.7846	2.1716	4.2034		1.7366	3.0743	2.5369	2.5053	3.0783	2.5360	4.8729	4.4227	4.7545
H8	3.0892	2.1266	1.0951	2.7846	2.1716	4.2034	1.7366		2.5369	3.0743	2.5053	2.5360	3.0783	4.8729	4.7545	4.4227
H9	3.0892	2.1266	2.7846	1.0951	4.2034	2.1716	3.0743	2.5369		1.7366	4.8729	4.4227	4.7545	2.5053	3.0783	2.5360
H10	3.0892	2.1266	2.7846	1.0951	4.2034	2.1716	2.5369	3.0743	1.7366		4.8729	4.7545	4.4227	2.5053	2.5360	3.0783
H11	3.8798	3.4912	2.1628	4.7402	1.0901	6.0289	2.5053	2.5053	4.8729	4.8729		1.7678	1.7678	6.8860	6.2259	6.2259
H12	2.7800	2.8195	2.1667	4.2504	1.0892	5.2546	3.0783	2.5360	4.4227	4.7545	1.7678		1.7534	6.2259	5.4643	5.1753
H13	2.7800	2.8195	2.1667	4.2504	1.0892	5.2546	2.5360	3.0783	4.7545	4.4227	1.7678	1.7534		6.2259	5.1753	5.4643
H14	3.8798	3.4912	4.7402	2.1628	6.0289	1.0901	4.8729	4.8729	2.5053	2.5053	6.8860	6.2259	6.2259		1.7678	1.7678
H15	2.7800	2.8195	4.2504	2.1667	5.2546	1.0892	4.4227	4.7545	3.0783	2.5360	6.2259	5.4643	5.1753	1.7678		1.7534
H16	2.7800	2.8195	4.2504	2.1667	5.2546	1.0892	4.7545	4.4227	2.5360	3.0783	6.2259	5.1753	5.4643	1.7678	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.851	O1	C2	C4	121.851
C2	C3	C5	114.054	C2	C3	H7	107.649
C2	C3	H8	107.649	C2	C4	C6	114.054
C2	C4	H9	107.649	C2	C4	H10	107.649
C3	C2	C4	116.298	C3	C5	H11	110.640
C3	C5	H12	111.010	C3	C5	H13	111.010
C4	C6	H14	110.640	C4	C6	H15	111.010
C4	C6	H16	111.010	C5	C3	H7	111.046
C5	C3	H8	111.046	C6	C4	H9	111.046
C6	C4	H10	111.046	H7	C3	H8	104.913
H9	C4	H10	104.913	H11	C5	H12	108.424
H11	C5	H13	108.424	H12	C5	H13	107.211
H14	C6	H15	108.424	H14	C6	H16	108.424
H15	C6	H16	107.211

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.269
2	C	0.197
3	C	-0.173
4	C	-0.173
5	C	-0.290
6	C	-0.290
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.094
12	H	0.103
13	H	0.103
14	H	0.094
15	H	0.103
16	H	0.103

<r²>	215.919
(<r²>)^1/2	14.694

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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