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	-50.197586
Energy at 298.15K
HF Energy	-50.197586
Nuclear repulsion energy	132.146700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3184	58.03
2	A₁	3085	3085	0.75
3	A₁	3076	3076	47.70
4	A₁	1709	1709	96.13
5	A₁	1521	1521	15.36
6	A₁	1493	1493	29.34
7	A₁	1452	1452	19.41
8	A₁	1384	1384	3.54
9	A₁	1138	1138	2.65
10	A₁	1055	1055	7.29
11	A₁	798	798	1.51
12	A₁	412	412	0.37
13	A₁	201	201	0.92
14	A₂	3190	3190	0.00
15	A₂	3125	3125	0.00
16	A₂	1520	1520	0.00
17	A₂	1279	1279	0.00
18	A₂	1037	1037	0.00
19	A₂	736	736	0.00
20	A₂	216	216	0.00
21	A₂	20i	20i	0.00
22	B₁	3191	3191	103.02
23	B₁	3134	3134	30.41
24	B₁	1520	1520	21.15
25	B₁	1322	1322	1.58
26	B₁	1157	1157	0.86
27	B₁	839	839	20.53
28	B₁	470	470	0.28
29	B₁	203	203	0.52
30	B₁	71	71	0.48
31	B₂	3184	3184	28.41
32	B₂	3084	3084	50.13
33	B₂	3070	3070	27.85
34	B₂	1521	1521	13.16
35	B₂	1483	1483	2.35
36	B₂	1453	1453	4.60
37	B₂	1420	1420	52.27
38	B₂	1170	1170	46.61
39	B₂	1059	1059	0.52
40	B₂	989	989	21.29
41	B₂	626	626	4.41
42	B₂	312	312	12.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.316
C2	0.000	0.000	0.063
C3	0.000	1.307	-0.748
C4	0.000	-1.307	-0.748
C5	0.000	2.575	0.132
C6	0.000	-2.575	0.132
H7	0.881	1.291	-1.414
H8	-0.881	1.291	-1.414
H9	-0.881	-1.291	-1.414
H10	0.881	-1.291	-1.414
H11	0.000	3.480	-0.496
H12	-0.886	2.598	0.784
H13	0.886	2.598	0.784
H14	0.000	-3.480	-0.496
H15	0.886	-2.598	0.784
H16	-0.886	-2.598	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2528	2.4426	2.4426	2.8344	2.8344	3.1454	3.1454	3.1454	3.1454	3.9232	2.7955	2.7955	3.9232	2.7955	2.7955
C2	1.2528		1.5379	1.5379	2.5763	2.5763	2.1501	2.1501	2.1501	2.1501	3.5243	2.8376	2.8376	3.5243	2.8376	2.8376
C3	2.4426	1.5379		2.6133	1.5440	3.9805	1.1044	1.1044	2.8222	2.8222	2.1875	2.1905	2.1905	4.7929	4.2866	4.2866
C4	2.4426	1.5379	2.6133		3.9805	1.5440	2.8222	2.8222	1.1044	1.1044	4.7929	4.2866	4.2866	2.1875	2.1905	2.1905
C5	2.8344	2.5763	1.5440	3.9805		5.1507	2.1948	2.1948	4.2557	4.2557	1.1012	1.1002	1.1002	6.0875	5.2886	5.2886
C6	2.8344	2.5763	3.9805	1.5440	5.1507		4.2557	4.2557	2.1948	2.1948	6.0875	5.2886	5.2886	1.1012	1.1002	1.1002
H7	3.1454	2.1501	1.1044	2.8222	2.1948	4.2557		1.7615	3.1248	2.5810	2.5318	3.1083	2.5574	4.9368	4.4665	4.8031
H8	3.1454	2.1501	1.1044	2.8222	2.1948	4.2557	1.7615		2.5810	3.1248	2.5318	2.5574	3.1083	4.9368	4.8031	4.4665
H9	3.1454	2.1501	2.8222	1.1044	4.2557	2.1948	3.1248	2.5810		1.7615	4.9368	4.4665	4.8031	2.5318	3.1083	2.5574
H10	3.1454	2.1501	2.8222	1.1044	4.2557	2.1948	2.5810	3.1248	1.7615		4.9368	4.8031	4.4665	2.5318	2.5574	3.1083
H11	3.9232	3.5243	2.1875	4.7929	1.1012	6.0875	2.5318	2.5318	4.9368	4.9368		1.7895	1.7895	6.9592	6.2735	6.2735
H12	2.7955	2.8376	2.1905	4.2866	1.1002	5.2886	3.1083	2.5574	4.4665	4.8031	1.7895		1.7717	6.2735	5.4889	5.1951
H13	2.7955	2.8376	2.1905	4.2866	1.1002	5.2886	2.5574	3.1083	4.8031	4.4665	1.7895	1.7717		6.2735	5.1951	5.4889
H14	3.9232	3.5243	4.7929	2.1875	6.0875	1.1012	4.9368	4.9368	2.5318	2.5318	6.9592	6.2735	6.2735		1.7895	1.7895
H15	2.7955	2.8376	4.2866	2.1905	5.2886	1.1002	4.4665	4.8031	3.1083	2.5574	6.2735	5.4889	5.1951	1.7895		1.7717
H16	2.7955	2.8376	4.2866	2.1905	5.2886	1.1002	4.8031	4.4665	2.5574	3.1083	6.2735	5.1951	5.4889	1.7895	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.826	O1	C2	C4	121.826
C2	C3	C5	113.428	C2	C3	H7	107.798
C2	C3	H8	107.798	C2	C4	C6	113.428
C2	C4	H9	107.798	C2	C4	H10	107.798
C3	C2	C4	116.349	C3	C5	H11	110.455
C3	C5	H12	110.756	C3	C5	H13	110.756
C4	C6	H14	110.455	C4	C6	H15	110.756
C4	C6	H16	110.756	C5	C3	H7	110.842
C5	C3	H8	110.842	C6	C4	H9	110.842
C6	C4	H10	110.842	H7	C3	H8	105.778
H9	C4	H10	105.778	H11	C5	H12	108.762
H11	C5	H13	108.762	H12	C5	H13	107.258
H14	C6	H15	108.762	H14	C6	H16	108.762
H15	C6	H16	107.258

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

using model chemistry: wB97X-D/CEP-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

Number	Element	Mulliken
1	O	-0.086
2	C	-0.300
3	C	-0.114
4	C	-0.114
5	C	-0.383
6	C	-0.383
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124
11	H	0.153
12	H	0.145
13	H	0.145
14	H	0.153
15	H	0.145
16	H	0.145

<r²>	180.525
(<r²>)^1/2	13.436

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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