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	-271.040450
Energy at 298.15K
HF Energy	-270.100999
Nuclear repulsion energy	239.044954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3021	24.97
2	A₁	3090	2936	2.46
3	A₁	3073	2920	24.96
4	A₁	1773	1685	71.76
5	A₁	1520	1444	5.58
6	A₁	1481	1408	13.53
7	A₁	1433	1362	11.78
8	A₁	1361	1293	4.92
9	A₁	1136	1079	0.93
10	A₁	1036	985	2.19
11	A₁	798	759	1.94
12	A₁	412	392	0.42
13	A₁	198	189	0.44
14	A₂	3185	3026	0.00
15	A₂	3108	2953	0.00
16	A₂	1516	1441	0.00
17	A₂	1277	1213	0.00
18	A₂	1007	956	0.00
19	A₂	723	687	0.00
20	A₂	231	219	0.00
21	A₂	47i	45i	0.00
22	B₁	3185	3026	39.87
23	B₁	3118	2962	16.72
24	B₁	1516	1441	14.32
25	B₁	1315	1250	1.33
26	B₁	1151	1094	0.35
27	B₁	828	787	6.86
28	B₁	463	440	0.02
29	B₁	212	202	0.22
30	B₁	63	60	0.17
31	B₂	3179	3021	14.85
32	B₂	3089	2936	38.57
33	B₂	3065	2912	8.72
34	B₂	1520	1445	11.24
35	B₂	1469	1396	1.71
36	B₂	1433	1362	0.00
37	B₂	1406	1336	41.14
38	B₂	1160	1102	54.10
39	B₂	1028	976	13.30
40	B₂	991	942	15.29
41	B₂	632	600	4.30
42	B₂	316	300	11.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.063
C3	0.000	1.293	-0.740
C4	0.000	-1.293	-0.740
C5	0.000	2.538	0.139
C6	0.000	-2.538	0.139
H7	0.875	1.273	-1.402
H8	-0.875	1.273	-1.402
H9	-0.875	-1.273	-1.402
H10	0.875	-1.273	-1.402
H11	0.000	3.444	-0.474
H12	-0.880	2.551	0.785
H13	0.880	2.551	0.785
H14	0.000	-3.444	-0.474
H15	0.880	-2.551	0.785
H16	-0.880	-2.551	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2185	2.3992	2.3992	2.7836	2.7836	3.0969	3.0969	3.0969	3.0969	3.8652	2.7441	2.7441	3.8652	2.7441	2.7441
C2	1.2185		1.5217	1.5217	2.5393	2.5393	2.1294	2.1294	2.1294	2.1294	3.4852	2.7936	2.7936	3.4852	2.7936	2.7936
C3	2.3992	1.5217		2.5856	1.5238	3.9303	1.0978	1.0978	2.7911	2.7911	2.1672	2.1639	2.1639	4.7439	4.2279	4.2279
C4	2.3992	1.5217	2.5856		3.9303	1.5238	2.7911	2.7911	1.0978	1.0978	4.7439	4.2279	4.2279	2.1672	2.1639	2.1639
C5	2.7836	2.5393	1.5238	3.9303		5.0763	2.1770	2.1770	4.2033	4.2033	1.0931	1.0921	1.0921	6.0130	5.2052	5.2052
C6	2.7836	2.5393	3.9303	1.5238	5.0763		4.2033	4.2033	2.1770	2.1770	6.0130	5.2052	5.2052	1.0931	1.0921	1.0921
H7	3.0969	2.1294	1.0978	2.7911	2.1770	4.2033		1.7499	3.0901	2.5468	2.5174	3.0818	2.5332	4.8865	4.4059	4.7426
H8	3.0969	2.1294	1.0978	2.7911	2.1770	4.2033	1.7499		2.5468	3.0901	2.5174	2.5332	3.0818	4.8865	4.7426	4.4059
H9	3.0969	2.1294	2.7911	1.0978	4.2033	2.1770	3.0901	2.5468		1.7499	4.8865	4.4059	4.7426	2.5174	3.0818	2.5332
H10	3.0969	2.1294	2.7911	1.0978	4.2033	2.1770	2.5468	3.0901	1.7499		4.8865	4.7426	4.4059	2.5174	2.5332	3.0818
H11	3.8652	3.4852	2.1672	4.7439	1.0931	6.0130	2.5174	2.5174	4.8865	4.8865		1.7764	1.7764	6.8873	6.1885	6.1885
H12	2.7441	2.7936	2.1639	4.2279	1.0921	5.2052	3.0818	2.5332	4.4059	4.7426	1.7764		1.7604	6.1885	5.3975	5.1024
H13	2.7441	2.7936	2.1639	4.2279	1.0921	5.2052	2.5332	3.0818	4.7426	4.4059	1.7764	1.7604		6.1885	5.1024	5.3975
H14	3.8652	3.4852	4.7439	2.1672	6.0130	1.0931	4.8865	4.8865	2.5174	2.5174	6.8873	6.1885	6.1885		1.7764	1.7764
H15	2.7441	2.7936	4.2279	2.1639	5.2052	1.0921	4.4059	4.7426	3.0818	2.5332	6.1885	5.3975	5.1024	1.7764		1.7604
H16	2.7441	2.7936	4.2279	2.1639	5.2052	1.0921	4.7426	4.4059	2.5332	3.0818	6.1885	5.1024	5.3975	1.7764	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.832	O1	C2	C4	121.832
C2	C3	C5	112.981	C2	C3	H7	107.663
C2	C3	H8	107.663	C2	C4	C6	112.981
C2	C4	H9	107.663	C2	C4	H10	107.663
C3	C2	C4	116.336	C3	C5	H11	110.742
C3	C5	H12	110.539	C3	C5	H13	110.539
C4	C6	H14	110.742	C4	C6	H15	110.539
C4	C6	H16	110.539	C5	C3	H7	111.244
C5	C3	H8	111.244	C6	C4	H9	111.244
C6	C4	H10	111.244	H7	C3	H8	105.687
H9	C4	H10	105.687	H11	C5	H12	108.764
H11	C5	H13	108.764	H12	C5	H13	107.403
H14	C6	H15	108.764	H14	C6	H16	108.764
H15	C6	H16	107.403

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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