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	-271.009816
Energy at 298.15K
HF Energy	-270.052475
Nuclear repulsion energy	237.739032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3027	30.68
2	A₁	3073	2948	0.72
3	A₁	3056	2932	33.23
4	A₁	1812	1739	99.31
5	A₁	1497	1437	5.18
6	A₁	1467	1407	9.12
7	A₁	1424	1366	8.55
8	A₁	1367	1312	3.03
9	A₁	1130	1084	0.90
10	A₁	1035	993	2.25
11	A₁	795	763	0.99
12	A₁	412	395	0.42
13	A₁	196	188	0.39
14	A₂	3162	3034	0.00
15	A₂	3087	2961	0.00
16	A₂	1492	1432	0.00
17	A₂	1268	1217	0.00
18	A₂	1004	963	0.00
19	A₂	718	689	0.00
20	A₂	231	221	0.00
21	A₂	24	23	0.00
22	B₁	3163	3034	45.48
23	B₁	3096	2970	23.27
24	B₁	1493	1432	10.57
25	B₁	1308	1255	0.97
26	B₁	1145	1099	0.14
27	B₁	821	788	6.77
28	B₁	470	451	0.02
29	B₁	210	201	0.25
30	B₁	68	65	0.18
31	B₂	3155	3027	16.34
32	B₂	3072	2947	41.07
33	B₂	3048	2924	11.85
34	B₂	1499	1438	11.97
35	B₂	1455	1395	0.94
36	B₂	1429	1371	11.10
37	B₂	1410	1353	17.62
38	B₂	1159	1111	54.62
39	B₂	1029	987	15.05
40	B₂	988	948	10.88
41	B₂	628	603	6.68
42	B₂	314	302	12.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.065
C3	0.000	1.299	-0.741
C4	0.000	-1.299	-0.741
C5	0.000	2.552	0.138
C6	0.000	-2.552	0.138
H7	0.882	1.281	-1.412
H8	-0.882	1.281	-1.412
H9	-0.882	-1.281	-1.412
H10	0.882	-1.281	-1.412
H11	0.000	3.465	-0.482
H12	-0.889	2.570	0.792
H13	0.889	2.570	0.792
H14	0.000	-3.465	-0.482
H15	0.889	-2.570	0.792
H16	-0.889	-2.570	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2199	2.4069	2.4069	2.7975	2.7975	3.1137	3.1137	3.1137	3.1137	3.8896	2.7637	2.7637	3.8896	2.7637	2.7637
C2	1.2199		1.5290	1.5290	2.5527	2.5527	2.1452	2.1452	2.1452	2.1452	3.5078	2.8147	2.8147	3.5078	2.8147	2.8147
C3	2.4069	1.5290		2.5986	1.5302	3.9500	1.1084	1.1084	2.8084	2.8084	2.1809	2.1804	2.1804	4.7711	4.2556	4.2556
C4	2.4069	1.5290	2.5986		3.9500	1.5302	2.8084	2.8084	1.1084	1.1084	4.7711	4.2556	4.2556	2.1809	2.1804	2.1804
C5	2.7975	2.5527	1.5302	3.9500		5.1032	2.1900	2.1900	4.2275	4.2275	1.1042	1.1035	1.1035	6.0483	5.2390	5.2390
C6	2.7975	2.5527	3.9500	1.5302	5.1032		4.2275	4.2275	2.1900	2.1900	6.0483	5.2390	5.2390	1.1042	1.1035	1.1035
H7	3.1137	2.1452	1.1084	2.8084	2.1900	4.2275		1.7636	3.1105	2.5623	2.5319	3.1072	2.5533	4.9159	4.4372	4.7775
H8	3.1137	2.1452	1.1084	2.8084	2.1900	4.2275	1.7636		2.5623	3.1105	2.5319	2.5533	3.1072	4.9159	4.7775	4.4372
H9	3.1137	2.1452	2.8084	1.1084	4.2275	2.1900	3.1105	2.5623		1.7636	4.9159	4.4372	4.7775	2.5319	3.1072	2.5533
H10	3.1137	2.1452	2.8084	1.1084	4.2275	2.1900	2.5623	3.1105	1.7636		4.9159	4.7775	4.4372	2.5319	2.5533	3.1072
H11	3.8896	3.5078	2.1809	4.7711	1.1042	6.0483	2.5319	2.5319	4.9159	4.9159		1.7930	1.7930	6.9296	6.2315	6.2315
H12	2.7637	2.8147	2.1804	4.2556	1.1035	5.2390	3.1072	2.5533	4.4372	4.7775	1.7930		1.7779	6.2315	5.4386	5.1398
H13	2.7637	2.8147	2.1804	4.2556	1.1035	5.2390	2.5533	3.1072	4.7775	4.4372	1.7930	1.7779		6.2315	5.1398	5.4386
H14	3.8896	3.5078	4.7711	2.1809	6.0483	1.1042	4.9159	4.9159	2.5319	2.5319	6.9296	6.2315	6.2315		1.7930	1.7930
H15	2.7637	2.8147	4.2556	2.1804	5.2390	1.1035	4.4372	4.7775	3.1072	2.5533	6.2315	5.4386	5.1398	1.7930		1.7779
H16	2.7637	2.8147	4.2556	2.1804	5.2390	1.1035	4.7775	4.4372	2.5533	3.1072	6.2315	5.1398	5.4386	1.7930	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.816	O1	C2	C4	121.816
C2	C3	C5	113.110	C2	C3	H7	107.783
C2	C3	H8	107.783	C2	C4	C6	113.110
C2	C4	H9	107.783	C2	C4	H10	107.783
C3	C2	C4	116.367	C3	C5	H11	110.721
C3	C5	H12	110.724	C3	C5	H13	110.724
C4	C6	H14	110.721	C4	C6	H15	110.724
C4	C6	H16	110.724	C5	C3	H7	111.189
C5	C3	H8	111.189	C6	C4	H9	111.189
C6	C4	H10	111.189	H7	C3	H8	105.410
H9	C4	H10	105.410	H11	C5	H12	108.616
H11	C5	H13	108.616	H12	C5	H13	107.337
H14	C6	H15	108.616	H14	C6	H16	108.616
H15	C6	H16	107.337

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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