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	-271.499897
Energy at 298.15K
HF Energy	-271.201932
Nuclear repulsion energy	238.432068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3028	27.86
2	A₁	3076	2949	1.80
3	A₁	3053	2927	29.45
4	A₁	1784	1710	101.09
5	A₁	1489	1428	5.66
6	A₁	1454	1393	11.71
7	A₁	1413	1354	9.92
8	A₁	1356	1299	5.80
9	A₁	1124	1077	1.20
10	A₁	1032	989	2.16
11	A₁	791	758	1.69
12	A₁	412	395	0.45
13	A₁	197	189	0.48
14	A₂	3164	3033	0.00
15	A₂	3079	2951	0.00
16	A₂	1482	1420	0.00
17	A₂	1263	1211	0.00
18	A₂	1001	959	0.00
19	A₂	714	685	0.00
20	A₂	218	209	0.00
21	A₂	26	25	0.00
22	B₁	3165	3033	39.80
23	B₁	3089	2961	21.49
24	B₁	1482	1421	12.20
25	B₁	1306	1252	0.69
26	B₁	1139	1092	0.21
27	B₁	824	790	9.22
28	B₁	471	451	0.05
29	B₁	193	185	0.26
30	B₁	69	66	0.17
31	B₂	3158	3027	14.69
32	B₂	3076	2948	42.15
33	B₂	3044	2918	12.55
34	B₂	1490	1428	12.59
35	B₂	1439	1380	1.43
36	B₂	1413	1354	1.70
37	B₂	1397	1339	29.15
38	B₂	1150	1102	59.49
39	B₂	1019	977	15.66
40	B₂	984	943	14.61
41	B₂	626	600	4.72
42	B₂	313	300	12.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.064
C3	0.000	1.296	-0.736
C4	0.000	-1.296	-0.736
C5	0.000	2.546	0.136
C6	0.000	-2.546	0.136
H7	0.877	1.276	-1.408
H8	-0.877	1.276	-1.408
H9	-0.877	-1.276	-1.408
H10	0.877	-1.276	-1.408
H11	0.000	3.455	-0.482
H12	-0.884	2.566	0.789
H13	0.884	2.566	0.789
H14	0.000	-3.455	-0.482
H15	0.884	-2.566	0.789
H16	-0.884	-2.566	0.789

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2193	2.3994	2.3994	2.7921	2.7921	3.1047	3.1047	3.1047	3.1047	3.8797	2.7590	2.7590	3.8797	2.7590	2.7590
C2	1.2193		1.5229	1.5229	2.5468	2.5468	2.1361	2.1361	2.1361	2.1361	3.4977	2.8095	2.8095	3.4977	2.8095	2.8095
C3	2.3994	1.5229		2.5915	1.5244	3.9394	1.1047	1.1047	2.7987	2.7987	2.1739	2.1730	2.1730	4.7574	4.2454	4.2454
C4	2.3994	1.5229	2.5915		3.9394	1.5244	2.7987	2.7987	1.1047	1.1047	4.7574	4.2454	4.2454	2.1739	2.1730	2.1730
C5	2.7921	2.5468	1.5244	3.9394		5.0915	2.1833	2.1833	4.2140	4.2140	1.0996	1.0991	1.0991	6.0324	5.2288	5.2288
C6	2.7921	2.5468	3.9394	1.5244	5.0915		4.2140	4.2140	2.1833	2.1833	6.0324	5.2288	5.2288	1.0996	1.0991	1.0991
H7	3.1047	2.1361	1.1047	2.7987	2.1833	4.2140		1.7530	3.0957	2.5515	2.5247	3.0972	2.5481	4.8994	4.4259	4.7633
H8	3.1047	2.1361	1.1047	2.7987	2.1833	4.2140	1.7530		2.5515	3.0957	2.5247	2.5481	3.0972	4.8994	4.7633	4.4259
H9	3.1047	2.1361	2.7987	1.1047	4.2140	2.1833	3.0957	2.5515		1.7530	4.8994	4.4259	4.7633	2.5247	3.0972	2.5481
H10	3.1047	2.1361	2.7987	1.1047	4.2140	2.1833	2.5515	3.0957	1.7530		4.8994	4.7633	4.4259	2.5247	2.5481	3.0972
H11	3.8797	3.4977	2.1739	4.7574	1.0996	6.0324	2.5247	2.5247	4.8994	4.8994		1.7852	1.7852	6.9096	6.2170	6.2170
H12	2.7590	2.8095	2.1730	4.2454	1.0991	5.2288	3.0972	2.5481	4.4259	4.7633	1.7852		1.7683	6.2170	5.4287	5.1326
H13	2.7590	2.8095	2.1730	4.2454	1.0991	5.2288	2.5481	3.0972	4.7633	4.4259	1.7852	1.7683		6.2170	5.1326	5.4287
H14	3.8797	3.4977	4.7574	2.1739	6.0324	1.0996	4.8994	4.8994	2.5247	2.5247	6.9096	6.2170	6.2170		1.7852	1.7852
H15	2.7590	2.8095	4.2454	2.1730	5.2288	1.0991	4.4259	4.7633	3.0972	2.5481	6.2170	5.4287	5.1326	1.7852		1.7683
H16	2.7590	2.8095	4.2454	2.1730	5.2288	1.0991	4.7633	4.4259	2.5481	3.0972	6.2170	5.1326	5.4287	1.7852	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.695	O1	C2	C4	121.695
C2	C3	C5	113.385	C2	C3	H7	107.710
C2	C3	H8	107.710	C2	C4	C6	113.385
C2	C4	H9	107.710	C2	C4	H10	107.710
C3	C2	C4	116.609	C3	C5	H11	110.847
C3	C5	H12	110.805	C3	C5	H13	110.805
C4	C6	H14	110.847	C4	C6	H15	110.805
C4	C6	H16	110.805	C5	C3	H7	111.290
C5	C3	H8	111.290	C6	C4	H9	111.290
C6	C4	H10	111.290	H7	C3	H8	105.024
H9	C4	H10	105.024	H11	C5	H12	108.573
H11	C5	H13	108.573	H12	C5	H13	107.120
H14	C6	H15	108.573	H14	C6	H16	108.573
H15	C6	H16	107.120

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

using model chemistry: B2PLYP=FULL/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

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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