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	-271.458501
Energy at 298.15K
HF Energy	-271.458501
Nuclear repulsion energy	239.374830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3012	26.25
2	A₁	3090	2936	2.64
3	A₁	3061	2908	24.17
4	A₁	1848	1757	113.25
5	A₁	1525	1449	8.30
6	A₁	1489	1415	14.66
7	A₁	1440	1369	14.03
8	A₁	1372	1304	5.52
9	A₁	1137	1080	1.55
10	A₁	1042	990	2.88
11	A₁	800	760	2.02
12	A₁	414	393	0.38
13	A₁	195	185	0.58
14	A₂	3175	3018	0.00
15	A₂	3086	2932	0.00
16	A₂	1520	1444	0.00
17	A₂	1275	1212	0.00
18	A₂	1010	959	0.00
19	A₂	717	681	0.00
20	A₂	204	194	0.00
21	A₂	33	31	0.00
22	B₁	3176	3018	36.25
23	B₁	3096	2942	18.26
24	B₁	1520	1444	15.01
25	B₁	1320	1255	0.71
26	B₁	1151	1094	0.13
27	B₁	830	788	13.38
28	B₁	469	445	0.12
29	B₁	180	171	0.27
30	B₁	69	66	0.17
31	B₂	3169	3012	13.70
32	B₂	3089	2936	39.26
33	B₂	3052	2900	11.98
34	B₂	1525	1449	12.74
35	B₂	1476	1402	3.18
36	B₂	1440	1368	0.00
37	B₂	1415	1345	42.59
38	B₂	1158	1100	61.41
39	B₂	1028	977	12.77
40	B₂	993	944	15.49
41	B₂	632	601	3.94
42	B₂	310	295	13.50

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.277
C2	0.000	0.000	0.064
C3	0.000	1.291	-0.734
C4	0.000	-1.291	-0.734
C5	0.000	2.536	0.136
C6	0.000	-2.536	0.136
H7	0.872	1.275	-1.404
H8	-0.872	1.275	-1.404
H9	-0.872	-1.275	-1.404
H10	0.872	-1.275	-1.404
H11	0.000	3.441	-0.478
H12	-0.880	2.557	0.785
H13	0.880	2.557	0.785
H14	0.000	-3.441	-0.478
H15	0.880	-2.557	0.785
H16	-0.880	-2.557	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2132	2.3901	2.3901	2.7806	2.7806	3.0942	3.0942	3.0942	3.0942	3.8632	2.7484	2.7484	3.8632	2.7484	2.7484
C2	1.2132		1.5179	1.5179	2.5368	2.5368	2.1308	2.1308	2.1308	2.1308	3.4837	2.7986	2.7986	3.4837	2.7986	2.7986
C3	2.3901	1.5179		2.5823	1.5187	3.9247	1.0998	1.0998	2.7915	2.7915	2.1652	2.1646	2.1646	4.7393	4.2297	4.2297
C4	2.3901	1.5179	2.5823		3.9247	1.5187	2.7915	2.7915	1.0998	1.0998	4.7393	4.2297	4.2297	2.1652	2.1646	2.1646
C5	2.7806	2.5368	1.5187	3.9247		5.0715	2.1734	2.1734	4.2014	4.2014	1.0945	1.0937	1.0937	6.0085	5.2087	5.2087
C6	2.7806	2.5368	3.9247	1.5187	5.0715		4.2014	4.2014	2.1734	2.1734	6.0085	5.2087	5.2087	1.0945	1.0937	1.0937
H7	3.0942	2.1308	1.0998	2.7915	2.1734	4.2014		1.7441	3.0888	2.5493	2.5123	3.0834	2.5373	4.8843	4.4129	4.7480
H8	3.0942	2.1308	1.0998	2.7915	2.1734	4.2014	1.7441		2.5493	3.0888	2.5123	2.5373	3.0834	4.8843	4.7480	4.4129
H9	3.0942	2.1308	2.7915	1.0998	4.2014	2.1734	3.0888	2.5493		1.7441	4.8843	4.4129	4.7480	2.5123	3.0834	2.5373
H10	3.0942	2.1308	2.7915	1.0998	4.2014	2.1734	2.5493	3.0888	1.7441		4.8843	4.7480	4.4129	2.5123	2.5373	3.0834
H11	3.8632	3.4837	2.1652	4.7393	1.0945	6.0085	2.5123	2.5123	4.8843	4.8843		1.7759	1.7759	6.8825	6.1926	6.1926
H12	2.7484	2.7986	2.1646	4.2297	1.0937	5.2087	3.0834	2.5373	4.4129	4.7480	1.7759		1.7601	6.1926	5.4081	5.1137
H13	2.7484	2.7986	2.1646	4.2297	1.0937	5.2087	2.5373	3.0834	4.7480	4.4129	1.7759	1.7601		6.1926	5.1137	5.4081
H14	3.8632	3.4837	4.7393	2.1652	6.0085	1.0945	4.8843	4.8843	2.5123	2.5123	6.8825	6.1926	6.1926		1.7759	1.7759
H15	2.7484	2.7986	4.2297	2.1646	5.2087	1.0937	4.4129	4.7480	3.0834	2.5373	6.1926	5.4081	5.1137	1.7759		1.7601
H16	2.7484	2.7986	4.2297	2.1646	5.2087	1.0937	4.7480	4.4129	2.5373	3.0834	6.1926	5.1137	5.4081	1.7759	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.722	O1	C2	C4	121.722
C2	C3	C5	113.310	C2	C3	H7	107.908
C2	C3	H8	107.908	C2	C4	C6	113.310
C2	C4	H9	107.908	C2	C4	H10	107.908
C3	C2	C4	116.556	C3	C5	H11	110.860
C3	C5	H12	110.851	C3	C5	H13	110.851
C4	C6	H14	110.860	C4	C6	H15	110.851
C4	C6	H16	110.851	C5	C3	H7	111.188
C5	C3	H8	111.188	C6	C4	H9	111.188
C6	C4	H10	111.188	H7	C3	H8	104.919
H9	C4	H10	104.919	H11	C5	H12	108.504
H11	C5	H13	108.504	H12	C5	H13	107.149
H14	C6	H15	108.504	H14	C6	H16	108.504
H15	C6	H16	107.149

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

using model chemistry: PBE1PBE/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

Number	Element	Mulliken
1	O	-0.440
2	C	0.460
3	C	-0.421
4	C	-0.421
5	C	-0.514
6	C	-0.514
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.169
12	H	0.189
13	H	0.189
14	H	0.169
15	H	0.189
16	H	0.189

<r²>	213.828
(<r²>)^1/2	14.623

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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