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	-271.502627
Energy at 298.15K
HF Energy	-271.502627
Nuclear repulsion energy	239.231832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3015	26.56
2	A₁	3075	2936	2.32
3	A₁	3052	2914	26.71
4	A₁	1823	1741	141.21
5	A₁	1500	1432	8.79
6	A₁	1463	1397	18.34
7	A₁	1418	1354	16.82
8	A₁	1357	1295	5.07
9	A₁	1127	1076	1.53
10	A₁	1035	989	3.22
11	A₁	796	760	2.42
12	A₁	414	395	0.42
13	A₁	194	185	0.94
14	A₂	3163	3020	0.00
15	A₂	3078	2939	0.00
16	A₂	1492	1425	0.00
17	A₂	1260	1203	0.00
18	A₂	999	954	0.00
19	A₂	708	676	0.00
20	A₂	201	192	0.00
21	A₂	14	13	0.00
22	B₁	3164	3021	38.00
23	B₁	3089	2949	15.86
24	B₁	1492	1425	18.56
25	B₁	1307	1248	1.00
26	B₁	1139	1087	0.31
27	B₁	824	786	11.17
28	B₁	467	446	0.05
29	B₁	180	172	0.25
30	B₁	68	65	0.31
31	B₂	3157	3014	13.04
32	B₂	3075	2936	47.67
33	B₂	3043	2906	14.10
34	B₂	1500	1433	15.01
35	B₂	1448	1383	2.65
36	B₂	1418	1354	0.13
37	B₂	1400	1336	45.80
38	B₂	1148	1096	52.76
39	B₂	1018	972	13.93
40	B₂	985	940	16.31
41	B₂	628	599	3.30
42	B₂	305	291	12.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.069
C3	0.000	1.289	-0.730
C4	0.000	-1.289	-0.730
C5	0.000	2.542	0.129
C6	0.000	-2.542	0.129
H7	0.872	1.266	-1.399
H8	-0.872	1.266	-1.399
H9	-0.872	-1.266	-1.399
H10	0.872	-1.266	-1.399
H11	0.000	3.440	-0.496
H12	-0.880	2.571	0.778
H13	0.880	2.571	0.778
H14	0.000	-3.440	-0.496
H15	0.880	-2.571	0.778
H16	-0.880	-2.571	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2151	2.3908	2.3908	2.7919	2.7919	3.0921	3.0921	3.0921	3.0921	3.8727	2.7644	2.7644	3.8727	2.7644	2.7644
C2	1.2151		1.5165	1.5165	2.5427	2.5427	2.1255	2.1255	2.1255	2.1255	3.4857	2.8087	2.8087	3.4857	2.8087	2.8087
C3	2.3908	1.5165		2.5788	1.5188	3.9265	1.0992	1.0992	2.7821	2.7821	2.1629	2.1655	2.1655	4.7348	4.2370	4.2370
C4	2.3908	1.5165	2.5788		3.9265	1.5188	2.7821	2.7821	1.0992	1.0992	4.7348	4.2370	4.2370	2.1629	2.1655	2.1655
C5	2.7919	2.5427	1.5188	3.9265		5.0841	2.1731	2.1731	4.1952	4.1952	1.0938	1.0932	1.0932	6.0142	5.2290	5.2290
C6	2.7919	2.5427	3.9265	1.5188	5.0841		4.1952	4.1952	2.1731	2.1731	6.0142	5.2290	5.2290	1.0938	1.0932	1.0932
H7	3.0921	2.1255	1.0992	2.7821	2.1731	4.1952		1.7430	3.0747	2.5329	2.5096	3.0835	2.5380	4.8706	4.4123	4.7470
H8	3.0921	2.1255	1.0992	2.7821	2.1731	4.1952	1.7430		2.5329	3.0747	2.5096	2.5380	3.0835	4.8706	4.7470	4.4123
H9	3.0921	2.1255	2.7821	1.0992	4.1952	2.1731	3.0747	2.5329		1.7430	4.8706	4.4123	4.7470	2.5096	3.0835	2.5380
H10	3.0921	2.1255	2.7821	1.0992	4.1952	2.1731	2.5329	3.0747	1.7430		4.8706	4.7470	4.4123	2.5096	2.5380	3.0835
H11	3.8727	3.4857	2.1629	4.7348	1.0938	6.0142	2.5096	2.5096	4.8706	4.8706		1.7746	1.7746	6.8793	6.2072	6.2072
H12	2.7644	2.8087	2.1655	4.2370	1.0932	5.2290	3.0835	2.5380	4.4123	4.7470	1.7746		1.7590	6.2072	5.4355	5.1430
H13	2.7644	2.8087	2.1655	4.2370	1.0932	5.2290	2.5380	3.0835	4.7470	4.4123	1.7746	1.7590		6.2072	5.1430	5.4355
H14	3.8727	3.4857	4.7348	2.1629	6.0142	1.0938	4.8706	4.8706	2.5096	2.5096	6.8793	6.2072	6.2072		1.7746	1.7746
H15	2.7644	2.8087	4.2370	2.1655	5.2290	1.0932	4.4123	4.7470	3.0835	2.5380	6.2072	5.4355	5.1430	1.7746		1.7590
H16	2.7644	2.8087	4.2370	2.1655	5.2290	1.0932	4.7470	4.4123	2.5380	3.0835	6.2072	5.1430	5.4355	1.7746	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.761	O1	C2	C4	121.761
C2	C3	C5	113.803	C2	C3	H7	107.629
C2	C3	H8	107.629	C2	C4	C6	113.803
C2	C4	H9	107.629	C2	C4	H10	107.629
C3	C2	C4	116.477	C3	C5	H11	110.713
C3	C5	H12	110.958	C3	C5	H13	110.958
C4	C6	H14	110.713	C4	C6	H15	110.958
C4	C6	H16	110.958	C5	C3	H7	111.199
C5	C3	H8	111.199	C6	C4	H9	111.199
C6	C4	H10	111.199	H7	C3	H8	104.907
H9	C4	H10	104.907	H11	C5	H12	108.476
H11	C5	H13	108.476	H12	C5	H13	107.137
H14	C6	H15	108.476	H14	C6	H16	108.476
H15	C6	H16	107.137

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.399
2	C	0.164
3	C	-0.108
4	C	-0.108
5	C	-0.664
6	C	-0.664
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.161
12	H	0.184
13	H	0.184
14	H	0.161
15	H	0.184
16	H	0.184

<r²>	214.818
(<r²>)^1/2	14.657

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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