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	-270.926527
Energy at 298.15K
HF Energy	-270.032165
Nuclear repulsion energy	239.285281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3000	26.85
2	A₁	3119	2926	1.65
3	A₁	3091	2900	22.82
4	A₁	1885	1768	91.84
5	A₁	1559	1463	9.36
6	A₁	1536	1441	12.35
7	A₁	1480	1389	10.59
8	A₁	1412	1325	2.91
9	A₁	1159	1087	1.71
10	A₁	1060	994	2.74
11	A₁	817	767	1.07
12	A₁	422	396	0.40
13	A₁	202	190	0.58
14	A₂	3206	3008	0.00
15	A₂	3118	2925	0.00
16	A₂	1555	1459	0.00
17	A₂	1307	1226	0.00
18	A₂	1042	978	0.00
19	A₂	746	700	0.00
20	A₂	227	213	0.00
21	A₂	36	34	0.00
22	B₁	3206	3009	37.44
23	B₁	3127	2934	19.86
24	B₁	1555	1459	12.76
25	B₁	1346	1263	1.18
26	B₁	1188	1114	0.12
27	B₁	849	797	9.98
28	B₁	476	447	0.01
29	B₁	210	197	0.26
30	B₁	67	63	0.21
31	B₂	3197	2999	13.60
32	B₂	3118	2926	36.06
33	B₂	3083	2893	8.26
34	B₂	1560	1464	11.31
35	B₂	1524	1430	1.30
36	B₂	1481	1390	0.57
37	B₂	1456	1367	39.81
38	B₂	1187	1114	58.32
39	B₂	1060	995	5.77
40	B₂	1007	945	13.88
41	B₂	649	609	7.21
42	B₂	325	305	13.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.275
C2	0.000	0.000	0.060
C3	0.000	1.292	-0.736
C4	0.000	-1.292	-0.736
C5	0.000	2.537	0.141
C6	0.000	-2.537	0.141
H7	0.873	1.279	-1.402
H8	-0.873	1.279	-1.402
H9	-0.873	-1.279	-1.402
H10	0.873	-1.279	-1.402
H11	0.000	3.441	-0.475
H12	-0.880	2.555	0.787
H13	0.880	2.555	0.787
H14	0.000	-3.441	-0.475
H15	0.880	-2.555	0.787
H16	-0.880	-2.555	0.787

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2152	2.3908	2.3908	2.7790	2.7790	3.0929	3.0929	3.0929	3.0929	3.8601	2.7462	2.7462	3.8601	2.7462	2.7462
C2	1.2152		1.5180	1.5180	2.5383	2.5383	2.1297	2.1297	2.1297	2.1297	3.4820	2.7985	2.7985	3.4820	2.7985	2.7985
C3	2.3908	1.5180		2.5849	1.5226	3.9286	1.0983	1.0983	2.7958	2.7958	2.1641	2.1654	2.1654	4.7403	4.2306	4.2306
C4	2.3908	1.5180	2.5849		3.9286	1.5226	2.7958	2.7958	1.0983	1.0983	4.7403	4.2306	4.2306	2.1641	2.1654	2.1654
C5	2.7790	2.5383	1.5226	3.9286		5.0740	2.1743	2.1743	4.2075	4.2075	1.0935	1.0922	1.0922	6.0093	5.2078	5.2078
C6	2.7790	2.5383	3.9286	1.5226	5.0740		4.2075	4.2075	2.1743	2.1743	6.0093	5.2078	5.2078	1.0935	1.0922	1.0922
H7	3.0929	2.1297	1.0983	2.7958	2.1743	4.2075		1.7464	3.0967	2.5573	2.5094	3.0817	2.5341	4.8882	4.4147	4.7502
H8	3.0929	2.1297	1.0983	2.7958	2.1743	4.2075	1.7464		2.5573	3.0967	2.5094	2.5341	3.0817	4.8882	4.7502	4.4147
H9	3.0929	2.1297	2.7958	1.0983	4.2075	2.1743	3.0967	2.5573		1.7464	4.8882	4.4147	4.7502	2.5094	3.0817	2.5341
H10	3.0929	2.1297	2.7958	1.0983	4.2075	2.1743	2.5573	3.0967	1.7464		4.8882	4.7502	4.4147	2.5094	2.5341	3.0817
H11	3.8601	3.4820	2.1641	4.7403	1.0935	6.0093	2.5094	2.5094	4.8882	4.8882		1.7752	1.7752	6.8813	6.1899	6.1899
H12	2.7462	2.7985	2.1654	4.2306	1.0922	5.2078	3.0817	2.5341	4.4147	4.7502	1.7752		1.7610	6.1899	5.4050	5.1101
H13	2.7462	2.7985	2.1654	4.2306	1.0922	5.2078	2.5341	3.0817	4.7502	4.4147	1.7752	1.7610		6.1899	5.1101	5.4050
H14	3.8601	3.4820	4.7403	2.1641	6.0093	1.0935	4.8882	4.8882	2.5094	2.5094	6.8813	6.1899	6.1899		1.7752	1.7752
H15	2.7462	2.7985	4.2306	2.1654	5.2078	1.0922	4.4147	4.7502	3.0817	2.5341	6.1899	5.4050	5.1101	1.7752		1.7610
H16	2.7462	2.7985	4.2306	2.1654	5.2078	1.0922	4.7502	4.4147	2.5341	3.0817	6.1899	5.1101	5.4050	1.7752	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.633	O1	C2	C4	121.633
C2	C3	C5	113.192	C2	C3	H7	107.900
C2	C3	H8	107.900	C2	C4	C6	113.192
C2	C4	H9	107.900	C2	C4	H10	107.900
C3	C2	C4	116.735	C3	C5	H11	110.557
C3	C5	H12	110.745	C3	C5	H13	110.745
C4	C6	H14	110.557	C4	C6	H15	110.745
C4	C6	H16	110.745	C5	C3	H7	111.079
C5	C3	H8	111.079	C6	C4	H9	111.079
C6	C4	H10	111.079	H7	C3	H8	105.314
H9	C4	H10	105.314	H11	C5	H12	108.624
H11	C5	H13	108.624	H12	C5	H13	107.450
H14	C6	H15	108.624	H14	C6	H16	108.624
H15	C6	H16	107.450

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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