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	-271.570318
Energy at 298.15K
HF Energy	-271.245921
Nuclear repulsion energy	238.946841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3146	38.87
2	A₁	3076	3076	1.96
3	A₁	3052	3052	31.98
4	A₁	1778	1778	100.78
5	A₁	1534	1534	8.63
6	A₁	1497	1497	19.14
7	A₁	1447	1447	12.52
8	A₁	1377	1377	6.14
9	A₁	1132	1132	2.06
10	A₁	1034	1034	2.09
11	A₁	791	791	1.61
12	A₁	411	411	0.56
13	A₁	197	197	0.51
14	A₂	3154	3154	0.00
15	A₂	3070	3070	0.00
16	A₂	1528	1528	0.00
17	A₂	1286	1286	0.00
18	A₂	1022	1022	0.00
19	A₂	723	723	0.00
20	A₂	210	210	0.00
21	A₂	10i	10i	0.00
22	B₁	3154	3154	56.20
23	B₁	3082	3082	24.60
24	B₁	1528	1528	17.18
25	B₁	1332	1332	0.85
26	B₁	1159	1159	0.13
27	B₁	833	833	9.41
28	B₁	468	468	0.04
29	B₁	190	190	0.23
30	B₁	67	67	0.19
31	B₂	3146	3146	16.75
32	B₂	3075	3075	49.93
33	B₂	3043	3043	11.59
34	B₂	1534	1534	12.34
35	B₂	1485	1485	2.80
36	B₂	1447	1447	2.34
37	B₂	1410	1410	36.74
38	B₂	1155	1155	60.74
39	B₂	1027	1027	9.08
40	B₂	979	979	20.01
41	B₂	629	629	3.76
42	B₂	314	314	12.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.067
C3	0.000	1.294	-0.735
C4	0.000	-1.294	-0.735
C5	0.000	2.546	0.134
C6	0.000	-2.546	0.134
H7	0.870	1.278	-1.401
H8	-0.870	1.278	-1.401
H9	-0.870	-1.278	-1.401
H10	0.870	-1.278	-1.401
H11	0.000	3.446	-0.483
H12	-0.877	2.572	0.781
H13	0.877	2.572	0.781
H14	0.000	-3.446	-0.483
H15	0.877	-2.572	0.781
H16	-0.877	-2.572	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2140	2.3953	2.3953	2.7919	2.7919	3.0963	3.0963	3.0963	3.0963	3.8709	2.7631	2.7631	3.8709	2.7631	2.7631
C2	1.2140		1.5224	1.5224	2.5465	2.5465	2.1325	2.1325	2.1325	2.1325	3.4892	2.8097	2.8097	3.4892	2.8097	2.8097
C3	2.3953	1.5224		2.5887	1.5234	3.9370	1.0963	1.0963	2.7966	2.7966	2.1659	2.1675	2.1675	4.7466	4.2443	4.2443
C4	2.3953	1.5224	2.5887		3.9370	1.5234	2.7966	2.7966	1.0963	1.0963	4.7466	4.2443	4.2443	2.1659	2.1675	2.1675
C5	2.7919	2.5465	1.5234	3.9370		5.0913	2.1729	2.1729	4.2118	4.2118	1.0913	1.0900	1.0900	6.0229	5.2323	5.2323
C6	2.7919	2.5465	3.9370	1.5234	5.0913		4.2118	4.2118	2.1729	2.1729	6.0229	5.2323	5.2323	1.0913	1.0900	1.0900
H7	3.0963	2.1325	1.0963	2.7966	2.1729	4.2118		1.7399	3.0927	2.5569	2.5094	3.0803	2.5369	4.8905	4.4259	4.7583
H8	3.0963	2.1325	1.0963	2.7966	2.1729	4.2118	1.7399		2.5569	3.0927	2.5094	2.5369	3.0803	4.8905	4.7583	4.4259
H9	3.0963	2.1325	2.7966	1.0963	4.2118	2.1729	3.0927	2.5569		1.7399	4.8905	4.4259	4.7583	2.5094	3.0803	2.5369
H10	3.0963	2.1325	2.7966	1.0963	4.2118	2.1729	2.5569	3.0927	1.7399		4.8905	4.7583	4.4259	2.5094	2.5369	3.0803
H11	3.8709	3.4892	2.1659	4.7466	1.0913	6.0229	2.5094	2.5094	4.8905	4.8905		1.7691	1.7691	6.8912	6.2111	6.2111
H12	2.7631	2.8097	2.1675	4.2443	1.0900	5.2323	3.0803	2.5369	4.4259	4.7583	1.7691		1.7545	6.2111	5.4350	5.1440
H13	2.7631	2.8097	2.1675	4.2443	1.0900	5.2323	2.5369	3.0803	4.7583	4.4259	1.7691	1.7545		6.2111	5.1440	5.4350
H14	3.8709	3.4892	4.7466	2.1659	6.0229	1.0913	4.8905	4.8905	2.5094	2.5094	6.8912	6.2111	6.2111		1.7691	1.7691
H15	2.7631	2.8097	4.2443	2.1675	5.2323	1.0900	4.4259	4.7583	3.0803	2.5369	6.2111	5.4350	5.1440	1.7691		1.7545
H16	2.7631	2.8097	4.2443	2.1675	5.2323	1.0900	4.7583	4.4259	2.5369	3.0803	6.2111	5.1440	5.4350	1.7691	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.768	O1	C2	C4	121.768
C2	C3	C5	113.455	C2	C3	H7	107.938
C2	C3	H8	107.938	C2	C4	C6	113.455
C2	C4	H9	107.938	C2	C4	H10	107.938
C3	C2	C4	116.464	C3	C5	H11	110.776
C3	C5	H12	110.984	C3	C5	H13	110.984
C4	C6	H14	110.776	C4	C6	H15	110.984
C4	C6	H16	110.984	C5	C3	H7	111.032
C5	C3	H8	111.032	C6	C4	H9	111.032
C6	C4	H10	111.032	H7	C3	H8	105.031
H9	C4	H10	105.031	H11	C5	H12	108.392
H11	C5	H13	108.392	H12	C5	H13	107.185
H14	C6	H15	108.392	H14	C6	H16	108.392
H15	C6	H16	107.185

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

using model chemistry: B2PLYP=FULL/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

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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