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	-270.919033
Energy at 298.15K
HF Energy	-270.030932
Nuclear repulsion energy	238.511667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3005	32.26
2	A₁	3081	2934	1.32
3	A₁	3056	2910	27.02
4	A₁	1815	1728	87.49
5	A₁	1548	1474	8.37
6	A₁	1526	1453	11.01
7	A₁	1470	1400	9.84
8	A₁	1402	1335	3.39
9	A₁	1149	1094	1.62
10	A₁	1050	1000	2.72
11	A₁	805	767	0.97
12	A₁	418	398	0.39
13	A₁	201	191	0.52
14	A₂	3166	3015	0.00
15	A₂	3080	2933	0.00
16	A₂	1544	1471	0.00
17	A₂	1298	1236	0.00
18	A₂	1034	985	0.00
19	A₂	741	706	0.00
20	A₂	225	214	0.00
21	A₂	32	30	0.00
22	B₁	3166	3015	44.82
23	B₁	3090	2943	23.00
24	B₁	1545	1471	11.35
25	B₁	1336	1272	1.18
26	B₁	1177	1121	0.09
27	B₁	842	802	9.11
28	B₁	469	447	0.05
29	B₁	208	198	0.27
30	B₁	64	61	0.20
31	B₂	3155	3005	14.91
32	B₂	3080	2933	40.79
33	B₂	3047	2902	8.18
34	B₂	1548	1474	10.24
35	B₂	1515	1442	1.16
36	B₂	1470	1400	0.12
37	B₂	1443	1374	34.78
38	B₂	1178	1121	57.23
39	B₂	1051	1000	6.61
40	B₂	998	951	13.88
41	B₂	637	607	6.32
42	B₂	321	306	13.30

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.061
C3	0.000	1.296	-0.739
C4	0.000	-1.296	-0.739
C5	0.000	2.543	0.139
C6	0.000	-2.543	0.139
H7	0.876	1.282	-1.406
H8	-0.876	1.282	-1.406
H9	-0.876	-1.282	-1.406
H10	0.876	-1.282	-1.406
H11	0.000	3.449	-0.479
H12	-0.883	2.563	0.786
H13	0.883	2.563	0.786
H14	0.000	-3.449	-0.479
H15	0.883	-2.563	0.786
H16	-0.883	-2.563	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2239	2.4028	2.4028	2.7892	2.7892	3.1066	3.1066	3.1066	3.1066	3.8737	2.7559	2.7559	3.8737	2.7559	2.7559
C2	1.2239		1.5225	1.5225	2.5442	2.5442	2.1358	2.1358	2.1358	2.1358	3.4908	2.8059	2.8059	3.4908	2.8059	2.8059
C3	2.4028	1.5225		2.5910	1.5253	3.9376	1.1011	1.1011	2.8024	2.8024	2.1688	2.1706	2.1706	4.7514	4.2416	4.2416
C4	2.4028	1.5225	2.5910		3.9376	1.5253	2.8024	2.8024	1.1011	1.1011	4.7514	4.2416	4.2416	2.1688	2.1706	2.1706
C5	2.7892	2.5442	1.5253	3.9376		5.0860	2.1784	2.1784	4.2168	4.2168	1.0966	1.0951	1.0951	6.0235	5.2217	5.2217
C6	2.7892	2.5442	3.9376	1.5253	5.0860		4.2168	4.2168	2.1784	2.1784	6.0235	5.2217	5.2217	1.0966	1.0951	1.0951
H7	3.1066	2.1358	1.1011	2.8024	2.1784	4.2168		1.7512	3.1043	2.5632	2.5145	3.0889	2.5396	4.8992	4.4256	4.7622
H8	3.1066	2.1358	1.1011	2.8024	2.1784	4.2168	1.7512		2.5632	3.1043	2.5145	2.5396	3.0889	4.8992	4.7622	4.4256
H9	3.1066	2.1358	2.8024	1.1011	4.2168	2.1784	3.1043	2.5632		1.7512	4.8992	4.4256	4.7622	2.5145	3.0889	2.5396
H10	3.1066	2.1358	2.8024	1.1011	4.2168	2.1784	2.5632	3.1043	1.7512		4.8992	4.7622	4.4256	2.5145	2.5396	3.0889
H11	3.8737	3.4908	2.1688	4.7514	1.0966	6.0235	2.5145	2.5145	4.8992	4.8992		1.7795	1.7795	6.8975	6.2063	6.2063
H12	2.7559	2.8059	2.1706	4.2416	1.0951	5.2217	3.0889	2.5396	4.4256	4.7622	1.7795		1.7658	6.2063	5.4209	5.1252
H13	2.7559	2.8059	2.1706	4.2416	1.0951	5.2217	2.5396	3.0889	4.7622	4.4256	1.7795	1.7658		6.2063	5.1252	5.4209
H14	3.8737	3.4908	4.7514	2.1688	6.0235	1.0966	4.8992	4.8992	2.5145	2.5145	6.8975	6.2063	6.2063		1.7795	1.7795
H15	2.7559	2.8059	4.2416	2.1706	5.2217	1.0951	4.4256	4.7622	3.0889	2.5396	6.2063	5.4209	5.1252	1.7795		1.7658
H16	2.7559	2.8059	4.2416	2.1706	5.2217	1.0951	4.7622	4.4256	2.5396	3.0889	6.2063	5.1252	5.4209	1.7795	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.687	O1	C2	C4	121.687
C2	C3	C5	113.182	C2	C3	H7	107.918
C2	C3	H8	107.918	C2	C4	C6	113.182
C2	C4	H9	107.918	C2	C4	H10	107.918
C3	C2	C4	116.625	C3	C5	H11	110.558
C3	C5	H12	110.791	C3	C5	H13	110.791
C4	C6	H14	110.558	C4	C6	H15	110.791
C4	C6	H16	110.791	C5	C3	H7	111.050
C5	C3	H8	111.050	C6	C4	H9	111.050
C6	C4	H10	111.050	H7	C3	H8	105.351
H9	C4	H10	105.351	H11	C5	H12	108.574
H11	C5	H13	108.574	H12	C5	H13	107.456
H14	C6	H15	108.574	H14	C6	H16	108.574
H15	C6	H16	107.456

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

using model chemistry: QCISD/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 (3-Pentanone)

using model chemistry: QCISD/6-31G*

States and conformations

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