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	-270.925565
Energy at 298.15K	-270.936158
HF Energy	-270.031178
Nuclear repulsion energy	236.019718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3026	7.72
2	A'	3180	2983	31.41
3	A'	3121	2929	14.94
4	A'	3105	2913	4.41
5	A'	3096	2905	23.21
6	A'	3074	2885	10.91
7	A'	1888	1771	110.03
8	A'	1569	1472	6.03
9	A'	1553	1457	2.32
10	A'	1534	1439	18.45
11	A'	1525	1431	0.52
12	A'	1481	1390	15.89
13	A'	1471	1380	36.08
14	A'	1449	1360	19.83
15	A'	1374	1289	17.13
16	A'	1237	1160	51.86
17	A'	1172	1100	0.33
18	A'	1100	1033	0.12
19	A'	1005	943	1.82
20	A'	945	887	6.30
21	A'	863	810	0.20
22	A'	615	577	15.56
23	A'	406	381	1.12
24	A'	353	331	3.27
25	A'	182	171	4.66
26	A"	3177	2981	59.89
27	A"	3175	2979	1.89
28	A"	3155	2961	0.00
29	A"	3108	2916	8.20
30	A"	1562	1466	6.86
31	A"	1536	1441	12.25
32	A"	1366	1281	0.14
33	A"	1300	1220	0.00
34	A"	1188	1115	0.81
35	A"	1017	954	0.94
36	A"	873	819	0.30
37	A"	752	705	3.65
38	A"	487	457	0.18
39	A"	255	239	0.03
40	A"	112	105	0.01
41	A"	99	93	0.76
42	A"	41	38	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.424	1.323	0.000
C2	-1.460	0.139	0.000
C3	0.000	0.578	0.000
C4	0.992	-0.568	0.000
C5	2.456	-0.185	0.000
O6	0.628	-1.726	0.000
H7	-3.467	0.991	0.000
H8	-2.278	1.954	0.883
H9	-2.278	1.954	-0.883
H10	-1.641	-0.498	0.872
H11	-1.641	-0.498	-0.872
H12	0.213	1.210	-0.873
H13	0.213	1.210	0.873
H14	3.080	-1.080	0.000
H15	2.694	0.420	-0.882
H16	2.694	0.420	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5268	2.5362	3.9048	5.1079	4.3145	1.0945	1.0955	1.0955	2.1650	2.1650	2.7803	2.7803	6.0059	5.2711	5.2711
C2	1.5268		1.5242	2.5520	3.9293	2.8000	2.1806	2.1783	2.1783	1.0947	1.0947	2.1697	2.1697	4.7008	4.2553	4.2553
C3	2.5362	1.5242		1.5155	2.5718	2.3880	3.4917	2.8048	2.8048	2.1472	2.1472	1.0990	1.0990	3.4978	2.8387	2.8387
C4	3.9048	2.5520	1.5155		1.5132	1.2142	4.7241	4.2237	4.2237	2.7751	2.7751	2.1286	2.1286	2.1498	2.1561	2.1561
C5	5.1079	3.9293	2.5718	1.5132		2.3911	6.0389	5.2700	5.2700	4.2010	4.2010	2.7820	2.7820	1.0910	1.0956	1.0956
O6	4.3145	2.8000	2.3880	1.2142	2.3911		4.9149	4.7724	4.7724	2.7240	2.7240	3.0916	3.0916	2.5358	3.1066	3.1066
H7	1.0945	2.1806	3.4917	4.7241	6.0389	4.9149		1.7667	1.7667	2.5118	2.5118	3.7887	3.7887	6.8670	6.2497	6.2497
H8	1.0955	2.1783	2.8048	4.2237	5.2700	4.7724	1.7667		1.7666	2.5335	3.0819	3.1378	2.6003	6.2210	5.4947	5.2034
H9	1.0955	2.1783	2.8048	4.2237	5.2700	4.7724	1.7667	1.7666		3.0819	2.5335	2.6003	3.1378	6.2210	5.2034	5.4947
H10	2.1650	1.0947	2.1472	2.7751	4.2010	2.7240	2.5118	2.5335	3.0819		1.7430	3.0660	2.5213	4.8366	4.7655	4.4312
H11	2.1650	1.0947	2.1472	2.7751	4.2010	2.7240	2.5118	3.0819	2.5335	1.7430		2.5213	3.0660	4.8366	4.4312	4.7655
H12	2.7803	2.1697	1.0990	2.1286	2.7820	3.0916	3.7887	3.1378	2.6003	3.0660	2.5213		1.7458	3.7718	2.6033	3.1396
H13	2.7803	2.1697	1.0990	2.1286	2.7820	3.0916	3.7887	2.6003	3.1378	2.5213	3.0660	1.7458		3.7718	3.1396	2.6033
H14	6.0059	4.7008	3.4978	2.1498	1.0910	2.5358	6.8670	6.2210	6.2210	4.8366	4.8366	3.7718	3.7718		1.7824	1.7824
H15	5.2711	4.2553	2.8387	2.1561	1.0956	3.1066	6.2497	5.4947	5.2034	4.7655	4.4312	2.6033	3.1396	1.7824		1.7639
H16	5.2711	4.2553	2.8387	2.1561	1.0956	3.1066	6.2497	5.2034	5.4947	4.4312	4.7655	3.1396	2.6033	1.7824	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.461	C1	C2	H10	110.263
C1	C2	H11	110.263	C2	C1	H7	111.523
C2	C1	H8	111.273	C2	C1	H9	111.273
C2	C3	C4	114.188	C2	C3	H12	110.567
C2	C3	H13	110.567	C3	C2	H10	109.045
C3	C2	H11	109.045	C3	C4	C5	116.234
C3	C4	O6	121.655	C4	C3	H12	107.950
C4	C3	H13	107.950	C4	C5	H14	110.224
C4	C5	H15	110.457	C4	C5	H16	110.457
C5	C4	O6	122.111	H7	C1	H8	107.548
H7	C1	H9	107.548	H8	C1	H9	107.471
H10	C2	H11	105.519	H12	C3	H13	105.180
H14	C5	H15	109.205	H14	C5	H16	109.205
H15	C5	H16	107.228

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: MP3=FULL/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

All results from a given calculation for C5H10O (2-Pentanone)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)