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	-267.025848
Energy at 298.15K
HF Energy	-266.688439
Nuclear repulsion energy	232.949554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3557	3162	2.96
2	A₁	3396	3018	3.59
3	A₁	3378	3002	1.09
4	A₁	1779	1581	6.35
5	A₁	1735	1543	2.40
6	A₁	1703	1514	0.98
7	A₁	1619	1439	0.32
8	A₁	1510	1342	0.23
9	A₁	1226	1090	0.49
10	A₁	1112	989	0.58
11	A₁	837	744	2.81
12	A₁	407	362	0.01
13	A₁	179	159	0.07
14	A₂	3559	3164	0.00
15	A₂	3503	3114	0.00
16	A₂	1730	1538	0.00
17	A₂	1415	1258	0.00
18	A₂	1136	1009	0.00
19	A₂	822	731	0.00
20	A₂	202	180	0.00
21	A₂	51	45	0.00
22	B₁	3559	3164	5.45
23	B₁	3505	3116	3.87
24	B₁	1730	1538	2.39
25	B₁	1432	1273	0.02
26	B₁	1246	1107	0.02
27	B₁	893	794	7.07
28	B₁	469	417	0.01
29	B₁	179	159	0.04
30	B₁	53	47	0.05
31	B₂	3557	3162	1.48
32	B₂	3394	3017	1.62
33	B₂	3378	3002	5.03
34	B₂	1735	1542	1.01
35	B₂	1703	1514	0.06
36	B₂	1619	1439	3.19
37	B₂	1536	1365	0.98
38	B₂	1237	1099	55.57
39	B₂	1141	1014	9.45
40	B₂	1057	940	20.91
41	B₂	635	564	5.54
42	B₂	282	250	3.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.350
C2	0.000	0.000	0.088
C3	0.000	1.324	-0.766
C4	0.000	-1.324	-0.766
C5	0.000	2.602	0.123
C6	0.000	-2.602	0.123
H7	0.890	1.317	-1.425
H8	-0.890	1.317	-1.425
H9	-0.890	-1.317	-1.425
H10	0.890	-1.317	-1.425
H11	0.000	3.511	-0.503
H12	-0.892	2.625	0.771
H13	0.892	2.625	0.771
H14	0.000	-3.511	-0.503
H15	0.892	-2.625	0.771
H16	-0.892	-2.625	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2621	2.4960	2.4960	2.8770	2.8770	3.1978	3.1978	3.1978	3.1978	3.9697	2.8327	2.8327	3.9697	2.8327	2.8327
C2	1.2621		1.5753	1.5753	2.6025	2.6025	2.1941	2.1941	2.1941	2.1941	3.5600	2.8559	2.8559	3.5600	2.8559	2.8559
C3	2.4960	1.5753		2.6478	1.5572	4.0256	1.1073	1.1073	2.8633	2.8633	2.2023	2.2030	2.2030	4.8415	4.3308	4.3308
C4	2.4960	1.5753	2.6478		4.0256	1.5572	2.8633	2.8633	1.1073	1.1073	4.8415	4.3308	4.3308	2.2023	2.2030	2.2030
C5	2.8770	2.6025	1.5572	4.0256		5.2045	2.2002	2.2002	4.3066	4.3066	1.1034	1.1031	1.1031	6.1448	5.3428	5.3428
C6	2.8770	2.6025	4.0256	1.5572	5.2045		4.3066	4.3066	2.2002	2.2002	6.1448	5.3428	5.3428	1.1034	1.1031	1.1031
H7	3.1978	2.1941	1.1073	2.8633	2.2002	4.3066		1.7795	3.1782	2.6334	2.5404	3.1164	2.5565	4.9943	4.5126	4.8517
H8	3.1978	2.1941	1.1073	2.8633	2.2002	4.3066	1.7795		2.6334	3.1782	2.5404	2.5565	3.1164	4.9943	4.8517	4.5126
H9	3.1978	2.1941	2.8633	1.1073	4.3066	2.2002	3.1782	2.6334		1.7795	4.9943	4.5126	4.8517	2.5404	3.1164	2.5565
H10	3.1978	2.1941	2.8633	1.1073	4.3066	2.2002	2.6334	3.1782	1.7795		4.9943	4.8517	4.5126	2.5404	2.5565	3.1164
H11	3.9697	3.5600	2.2023	4.8415	1.1034	6.1448	2.5404	2.5404	4.9943	4.9943		1.7900	1.7900	7.0210	6.3301	6.3301
H12	2.8327	2.8559	2.2030	4.3308	1.1031	5.3428	3.1164	2.5565	4.5126	4.8517	1.7900		1.7848	6.3301	5.5459	5.2508
H13	2.8327	2.8559	2.2030	4.3308	1.1031	5.3428	2.5565	3.1164	4.8517	4.5126	1.7900	1.7848		6.3301	5.2508	5.5459
H14	3.9697	3.5600	4.8415	2.2023	6.1448	1.1034	4.9943	4.9943	2.5404	2.5404	7.0210	6.3301	6.3301		1.7900	1.7900
H15	2.8327	2.8559	4.3308	2.2030	5.3428	1.1031	4.5126	4.8517	3.1164	2.5565	6.3301	5.5459	5.2508	1.7900		1.7848
H16	2.8327	2.8559	4.3308	2.2030	5.3428	1.1031	4.8517	4.5126	2.5565	3.1164	6.3301	5.2508	5.5459	1.7900	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.820	O1	C2	C4	122.820
C2	C3	C5	112.362	C2	C3	H7	108.490
C2	C3	H8	108.490	C2	C4	C6	112.362
C2	C4	H9	108.490	C2	C4	H10	108.490
C3	C2	C4	114.360	C3	C5	H11	110.581
C3	C5	H12	110.648	C3	C5	H13	110.648
C4	C6	H14	110.581	C4	C6	H15	110.648
C4	C6	H16	110.648	C5	C3	H7	110.192
C5	C3	H8	110.192	C6	C4	H9	110.192
C6	C4	H10	110.192	H7	C3	H8	106.942
H9	C4	H10	106.942	H11	C5	H12	108.439
H11	C5	H13	108.439	H12	C5	H13	107.999
H14	C6	H15	108.439	H14	C6	H16	108.439
H15	C6	H16	107.999

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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