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	-269.737229
Energy at 298.15K	-269.745923
HF Energy	-268.852466
Nuclear repulsion energy	229.764715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3149	2.04
2	A'	3234	3073	6.19
3	A'	3226	3066	6.68
4	A'	3197	3038	6.11
5	A'	3089	2936	3.15
6	A'	1778	1690	79.88
7	A'	1501	1427	18.27
8	A'	1463	1391	12.94
9	A'	1430	1359	111.62
10	A'	1373	1305	8.88
11	A'	1238	1176	1.11
12	A'	1203	1144	77.40
13	A'	1110	1055	10.90
14	A'	1060	1008	9.01
15	A'	982	933	41.28
16	A'	946	899	7.39
17	A'	811	771	2.10
18	A'	762	725	0.42
19	A'	593	564	11.47
20	A'	375	356	3.80
21	A'	245	233	3.57
22	A"	3301	3137	0.49
23	A"	3193	3034	7.67
24	A"	3183	3025	5.62
25	A"	1477	1404	9.38
26	A"	1446	1374	3.63
27	A"	1209	1149	0.26
28	A"	1125	1069	2.22
29	A"	1083	1030	1.42
30	A"	1046	994	3.47
31	A"	893	848	0.52
32	A"	843	801	4.74
33	A"	602	573	0.86
34	A"	265	252	0.23
35	A"	155	148	0.11
36	A"	72	69	1.58

Atom	x (Å)	y (Å)	z (Å)
O1	-1.485	-0.540	0.000
C2	-0.278	-0.757	0.000
C3	0.296	-2.159	0.000
C4	0.712	0.365	0.000
C5	0.296	1.628	0.748
C6	0.296	1.628	-0.748
H7	-0.514	-2.899	0.000
H8	0.935	-2.300	-0.888
H9	0.935	-2.300	0.888
H10	1.772	0.102	0.000
H11	-0.675	1.571	1.245
H12	1.083	2.175	1.271
H13	-0.675	1.571	-1.245
H14	1.083	2.175	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2261	2.4068	2.3755	2.9036	2.9036	2.5510	3.1210	3.1210	3.3195	2.5811	3.9476	2.5811	3.9476
C2	1.2261		1.5145	1.4961	2.5646	2.5646	2.1548	2.1537	2.1537	2.2228	2.6698	3.4741	2.6698	3.4741
C3	2.4068	1.5145		2.5571	3.8593	3.8593	1.0979	1.1025	1.1025	2.6991	4.0500	4.5845	4.0500	4.5845
C4	2.3755	1.4961	2.5571		1.5255	1.5255	3.4863	2.8170	2.8170	1.0926	2.2198	2.2435	2.2198	2.2435
C5	2.9036	2.5646	3.8593	1.5255		1.4967	4.6591	4.3018	3.9811	2.2508	1.0923	1.0920	2.2180	2.2356
C6	2.9036	2.5646	3.8593	1.5255	1.4967		4.6591	3.9811	4.3018	2.2508	2.2180	2.2356	1.0923	1.0920
H7	2.5510	2.1548	1.0979	3.4863	4.6591	4.6591		1.8021	1.8021	3.7723	4.6430	5.4697	4.6430	5.4697
H8	3.1210	2.1537	1.1025	2.8170	4.3018	3.9811	1.8021		1.7752	2.6932	4.7033	4.9707	4.2073	4.4938
H9	3.1210	2.1537	1.1025	2.8170	3.9811	4.3018	1.8021	1.7752		2.6932	4.2073	4.4938	4.7033	4.9707
H10	3.3195	2.2228	2.6991	1.0926	2.2508	2.2508	3.7723	2.6932	2.6932		3.1140	2.5283	3.1140	2.5283
H11	2.5811	2.6698	4.0500	2.2198	1.0923	2.2180	4.6430	4.7033	4.2073	3.1140		1.8591	2.4896	3.1283
H12	3.9476	3.4741	4.5845	2.2435	1.0920	2.2356	5.4697	4.9707	4.4938	2.5283	1.8591		3.1283	2.5427
H13	2.5811	2.6698	4.0500	2.2198	2.2180	1.0923	4.6430	4.2073	4.7033	3.1140	2.4896	3.1283		1.8591
H14	3.9476	3.4741	4.5845	2.2435	2.2356	1.0920	5.4697	4.4938	4.9707	2.5283	3.1283	2.5427	1.8591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.501	O1	C2	C4	121.214
C2	C3	H7	110.120	C2	C3	H8	109.762
C2	C3	H9	109.762	C2	C4	C5	116.151
C2	C4	C6	116.151	C2	C4	H10	117.484
C3	C2	C4	116.285	C4	C5	C6	60.623
C4	C5	H11	114.971	C4	C5	H12	117.022
C4	C6	C5	60.623	C4	C6	H13	114.971
C4	C6	H14	117.022	C5	C4	C6	58.755
C5	C4	H10	117.613	C5	C6	H13	117.031
C5	C6	H14	118.618	C6	C4	H10	117.613
C6	C5	H11	117.031	C6	C5	H12	118.618
H7	C3	H8	109.962	H7	C3	H9	109.962
H8	C3	H9	107.226	H11	C5	H12	116.666
H13	C6	H14	116.666

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: MP2=FULL/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 C5H8O (Methyl cyclopropyl ketone)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)