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	-269.894822
Energy at 298.15K
HF Energy	-269.695504
Nuclear repulsion energy	237.944436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3011	24.56
2	A₁	3095	2946	2.43
3	A₁	3072	2925	16.95
4	A₁	1701	1620	37.17
5	A₁	1583	1507	6.55
6	A₁	1537	1463	25.56
7	A₁	1489	1417	9.32
8	A₁	1389	1322	10.52
9	A₁	1139	1085	4.33
10	A₁	1022	973	1.58
11	A₁	777	740	1.61
12	A₁	423	402	0.33
13	A₁	202	192	0.32
14	A₂	3167	3015	0.00
15	A₂	3094	2945	0.00
16	A₂	1584	1508	0.00
17	A₂	1321	1257	0.00
18	A₂	1066	1015	0.00
19	A₂	752	716	0.00
20	A₂	197	188	0.00
21	A₂	44	42	0.00
22	B₁	3168	3016	39.47
23	B₁	3104	2955	12.16
24	B₁	1584	1508	14.70
25	B₁	1362	1296	0.92
26	B₁	1187	1130	0.51
27	B₁	858	817	13.75
28	B₁	489	465	0.59
29	B₁	164	156	0.15
30	B₁	65	62	0.14
31	B₂	3162	3010	13.93
32	B₂	3094	2946	32.07
33	B₂	3064	2917	8.76
34	B₂	1583	1507	9.57
35	B₂	1530	1457	2.18
36	B₂	1489	1418	11.99
37	B₂	1395	1328	22.71
38	B₂	1153	1098	77.84
39	B₂	1056	1005	5.33
40	B₂	956	910	17.63
41	B₂	635	604	1.65
42	B₂	327	311	17.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.291
C2	0.000	0.000	0.050
C3	0.000	1.297	-0.759
C4	0.000	-1.297	-0.759
C5	0.000	2.536	0.153
C6	0.000	-2.536	0.153
H7	0.880	1.292	-1.415
H8	-0.880	1.292	-1.415
H9	-0.880	-1.292	-1.415
H10	0.880	-1.292	-1.415
H11	0.000	3.453	-0.441
H12	-0.881	2.529	0.797
H13	0.881	2.529	0.797
H14	0.000	-3.453	-0.441
H15	0.881	-2.529	0.797
H16	-0.881	-2.529	0.797

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2417	2.4263	2.4263	2.7796	2.7796	3.1256	3.1256	3.1256	3.1256	3.8629	2.7233	2.7233	3.8629	2.7233	2.7233
C2	1.2417		1.5284	1.5284	2.5376	2.5376	2.1423	2.1423	2.1423	2.1423	3.4875	2.7805	2.7805	3.4875	2.7805	2.7805
C3	2.4263	1.5284		2.5935	1.5381	3.9392	1.0972	1.0972	2.8121	2.8121	2.1794	2.1720	2.1720	4.7602	4.2233	4.2233
C4	2.4263	1.5284	2.5935		3.9392	1.5381	2.8121	2.8121	1.0972	1.0972	4.7602	4.2233	4.2233	2.1794	2.1720	2.1720
C5	2.7796	2.5376	1.5381	3.9392		5.0710	2.1854	2.1854	4.2290	4.2290	1.0924	1.0918	1.0918	6.0176	5.1809	5.1809
C6	2.7796	2.5376	3.9392	1.5381	5.0710		4.2290	4.2290	2.1854	2.1854	6.0176	5.1809	5.1809	1.0924	1.0918	1.0918
H7	3.1256	2.1423	1.0972	2.8121	2.1854	4.2290		1.7591	3.1267	2.5849	2.5278	3.0860	2.5346	4.9234	4.4158	4.7538
H8	3.1256	2.1423	1.0972	2.8121	2.1854	4.2290	1.7591		2.5849	3.1267	2.5278	2.5346	3.0860	4.9234	4.7538	4.4158
H9	3.1256	2.1423	2.8121	1.0972	4.2290	2.1854	3.1267	2.5849		1.7591	4.9234	4.4158	4.7538	2.5278	3.0860	2.5346
H10	3.1256	2.1423	2.8121	1.0972	4.2290	2.1854	2.5849	3.1267	1.7591		4.9234	4.7538	4.4158	2.5278	2.5346	3.0860
H11	3.8629	3.4875	2.1794	4.7602	1.0924	6.0176	2.5278	2.5278	4.9234	4.9234		1.7783	1.7783	6.9056	6.1719	6.1719
H12	2.7233	2.7805	2.1720	4.2233	1.0918	5.1809	3.0860	2.5346	4.4158	4.7538	1.7783		1.7619	6.1719	5.3562	5.0582
H13	2.7233	2.7805	2.1720	4.2233	1.0918	5.1809	2.5346	3.0860	4.7538	4.4158	1.7783	1.7619		6.1719	5.0582	5.3562
H14	3.8629	3.4875	4.7602	2.1794	6.0176	1.0924	4.9234	4.9234	2.5278	2.5278	6.9056	6.1719	6.1719		1.7783	1.7783
H15	2.7233	2.7805	4.2233	2.1720	5.1809	1.0918	4.4158	4.7538	3.0860	2.5346	6.1719	5.3562	5.0582	1.7783		1.7619
H16	2.7233	2.7805	4.2233	2.1720	5.1809	1.0918	4.7538	4.4158	2.5346	3.0860	6.1719	5.0582	5.3562	1.7783	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.957	O1	C2	C4	121.957
C2	C3	C5	111.691	C2	C3	H7	108.243
C2	C3	H8	108.243	C2	C4	C6	111.691
C2	C4	H9	108.243	C2	C4	H10	108.243
C3	C2	C4	116.086	C3	C5	H11	110.751
C3	C5	H12	110.204	C3	C5	H13	110.204
C4	C6	H14	110.751	C4	C6	H15	110.204
C4	C6	H16	110.204	C5	C3	H7	110.946
C5	C3	H8	110.946	C6	C4	H9	110.946
C6	C4	H10	110.946	H7	C3	H8	106.579
H9	C4	H10	106.579	H11	C5	H12	109.012
H11	C5	H13	109.012	H12	C5	H13	107.588
H14	C6	H15	109.012	H14	C6	H16	109.012
H15	C6	H16	107.588

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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

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