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	-271.778313
Energy at 298.15K
HF Energy	-271.778313
Nuclear repulsion energy	239.337147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3017	28.25
2	A₁	3055	2946	1.84
3	A₁	3033	2925	23.60
4	A₁	1801	1736	131.78
5	A₁	1496	1443	8.45
6	A₁	1459	1407	20.58
7	A₁	1414	1363	13.31
8	A₁	1351	1303	7.24
9	A₁	1119	1079	2.14
10	A₁	1027	990	2.53
11	A₁	788	759	2.60
12	A₁	409	395	0.46
13	A₁	193	186	0.76
14	A₂	3134	3022	0.00
15	A₂	3052	2943	0.00
16	A₂	1488	1434	0.00
17	A₂	1259	1214	0.00
18	A₂	999	964	0.00
19	A₂	708	683	0.00
20	A₂	201	194	0.00
21	A₂	19i	18i	0.00
22	B₁	3135	3023	41.38
23	B₁	3063	2954	15.62
24	B₁	1488	1435	16.82
25	B₁	1305	1259	0.93
26	B₁	1138	1097	0.17
27	B₁	824	795	11.21
28	B₁	466	450	0.03
29	B₁	182	176	0.30
30	B₁	66	64	0.27
31	B₂	3128	3016	11.91
32	B₂	3055	2946	44.56
33	B₂	3023	2916	14.73
34	B₂	1496	1443	12.60
35	B₂	1445	1393	2.11
36	B₂	1413	1363	1.78
37	B₂	1386	1337	40.16
38	B₂	1141	1101	57.14
39	B₂	1010	974	10.99
40	B₂	974	940	23.41
41	B₂	627	605	2.38
42	B₂	306	295	12.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.076
C3	0.000	1.288	-0.727
C4	0.000	-1.288	-0.727
C5	0.000	2.545	0.124
C6	0.000	-2.545	0.124
H7	0.870	1.263	-1.395
H8	-0.870	1.263	-1.395
H9	-0.870	-1.263	-1.395
H10	0.870	-1.263	-1.395
H11	0.000	3.437	-0.506
H12	-0.878	2.580	0.771
H13	0.878	2.580	0.771
H14	0.000	-3.437	-0.506
H15	0.878	-2.580	0.771
H16	-0.878	-2.580	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2097	2.3893	2.3893	2.7978	2.7978	3.0881	3.0881	3.0881	3.0881	3.8759	2.7736	2.7736	3.8759	2.7736	2.7736
C2	1.2097		1.5177	1.5177	2.5459	2.5459	2.1247	2.1247	2.1247	2.1247	3.4859	2.8127	2.8127	3.4859	2.8127	2.8127
C3	2.3893	1.5177		2.5761	1.5184	3.9268	1.0970	1.0970	2.7768	2.7768	2.1602	2.1643	2.1643	4.7301	4.2400	4.2400
C4	2.3893	1.5177	2.5761		3.9268	1.5184	2.7768	2.7768	1.0970	1.0970	4.7301	4.2400	4.2400	2.1602	2.1643	2.1643
C5	2.7978	2.5459	1.5184	3.9268		5.0908	2.1701	2.1701	4.1914	4.1914	1.0920	1.0911	1.0911	6.0155	5.2402	5.2402
C6	2.7978	2.5459	3.9268	1.5184	5.0908		4.1914	4.1914	2.1701	2.1701	6.0155	5.2402	5.2402	1.0920	1.0911	1.0911
H7	3.0881	2.1247	1.0970	2.7768	2.1701	4.1914		1.7396	3.0670	2.5259	2.5045	3.0791	2.5349	4.8616	4.4114	4.7450
H8	3.0881	2.1247	1.0970	2.7768	2.1701	4.1914	1.7396		2.5259	3.0670	2.5045	2.5349	3.0791	4.8616	4.7450	4.4114
H9	3.0881	2.1247	2.7768	1.0970	4.1914	2.1701	3.0670	2.5259		1.7396	4.8616	4.4114	4.7450	2.5045	3.0791	2.5349
H10	3.0881	2.1247	2.7768	1.0970	4.1914	2.1701	2.5259	3.0670	1.7396		4.8616	4.7450	4.4114	2.5045	2.5349	3.0791
H11	3.8759	3.4859	2.1602	4.7301	1.0920	6.0155	2.5045	2.5045	4.8616	4.8616		1.7710	1.7710	6.8739	6.2135	6.2135
H12	2.7736	2.8127	2.1643	4.2400	1.0911	5.2402	3.0791	2.5349	4.4114	4.7450	1.7710		1.7562	6.2135	5.4509	5.1602
H13	2.7736	2.8127	2.1643	4.2400	1.0911	5.2402	2.5349	3.0791	4.7450	4.4114	1.7710	1.7562		6.2135	5.1602	5.4509
H14	3.8759	3.4859	4.7301	2.1602	6.0155	1.0920	4.8616	4.8616	2.5045	2.5045	6.8739	6.2135	6.2135		1.7710	1.7710
H15	2.7736	2.8127	4.2400	2.1643	5.2402	1.0911	4.4114	4.7450	3.0791	2.5349	6.2135	5.4509	5.1602	1.7710		1.7562
H16	2.7736	2.8127	4.2400	2.1643	5.2402	1.0911	4.7450	4.4114	2.5349	3.0791	6.2135	5.1602	5.4509	1.7710	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.929	O1	C2	C4	121.929
C2	C3	C5	113.973	C2	C3	H7	107.616
C2	C3	H8	107.616	C2	C4	C6	113.973
C2	C4	H9	107.616	C2	C4	H10	107.616
C3	C2	C4	116.141	C3	C5	H11	110.632
C3	C5	H12	111.013	C3	C5	H13	111.013
C4	C6	H14	110.632	C4	C6	H15	111.013
C4	C6	H16	111.013	C5	C3	H7	111.119
C5	C3	H8	111.119	C6	C4	H9	111.119
C6	C4	H10	111.119	H7	C3	H8	104.914
H9	C4	H10	104.914	H11	C5	H12	108.437
H11	C5	H13	108.437	H12	C5	H13	107.187
H14	C6	H15	108.437	H14	C6	H16	108.437
H15	C6	H16	107.187

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

using model chemistry: B3PW91/TZVP

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	-0.279
2	C	0.131
3	C	-0.226
4	C	-0.226
5	C	-0.346
6	C	-0.346
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.122
12	H	0.128
13	H	0.128
14	H	0.122
15	H	0.128
16	H	0.128

<r²>	214.846
(<r²>)^1/2	14.658

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

using model chemistry: B3PW91/TZVP

States and conformations

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