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	-269.991393
Energy at 298.15K	-270.000172
HF Energy	-268.920711
Nuclear repulsion energy	230.673690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3109	6.86
2	A'	3215	3046	7.98
3	A'	3184	3017	10.68
4	A'	3181	3014	10.14
5	A'	3065	2904	4.37
6	A'	1809	1714	122.13
7	A'	1539	1458	9.59
8	A'	1499	1420	11.28
9	A'	1452	1376	86.57
10	A'	1418	1344	6.89
11	A'	1250	1185	18.39
12	A'	1219	1155	68.46
13	A'	1144	1084	8.40
14	A'	1120	1061	9.16
15	A'	997	944	43.82
16	A'	935	886	17.30
17	A'	833	790	1.16
18	A'	767	726	0.47
19	A'	605	573	12.36
20	A'	381	361	3.51
21	A'	247	234	3.77
22	A"	3268	3096	0.40
23	A"	3177	3010	13.20
24	A"	3134	2969	10.67
25	A"	1506	1427	8.13
26	A"	1499	1420	2.86
27	A"	1244	1179	0.33
28	A"	1168	1107	2.12
29	A"	1141	1081	2.59
30	A"	1079	1022	1.10
31	A"	917	869	0.10
32	A"	860	815	7.02
33	A"	614	582	2.45
34	A"	271	257	0.57
35	A"	150	142	0.00
36	A"	71	67	1.64

Atom	x (Å)	y (Å)	z (Å)
O1	-1.484	-0.559	0.000
C2	-0.286	-0.758	0.000
C3	0.303	-2.151	0.000
C4	0.693	0.369	0.000
C5	0.303	1.629	0.745
C6	0.303	1.629	-0.745
H7	-0.493	-2.893	0.000
H8	0.935	-2.283	-0.881
H9	0.935	-2.283	0.881
H10	1.740	0.097	0.000
H11	-0.659	1.605	1.239
H12	1.090	2.159	1.262
H13	-0.659	1.605	-1.239
H14	1.090	2.159	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2143	2.3926	2.3663	2.9211	2.9211	2.5356	3.0984	3.0984	3.2896	2.6267	3.9500	2.6267	3.9500
C2	1.2143		1.5119	1.4930	2.5689	2.5689	2.1447	2.1430	2.1430	2.1988	2.6944	3.4633	2.6944	3.4633
C3	2.3926	1.5119		2.5503	3.8526	3.8526	1.0876	1.0926	1.0926	2.6683	4.0704	4.5592	4.0704	4.5592
C4	2.3663	1.4930	2.5503		1.5146	1.5146	3.4710	2.8053	2.8053	1.0816	2.2112	2.2255	2.2112	2.2255
C5	2.9211	2.5689	3.8526	1.5146		1.4902	4.6512	4.2834	3.9652	2.2286	1.0809	1.0807	2.2047	2.2202
C6	2.9211	2.5689	3.8526	1.5146	1.4902		4.6512	3.9652	4.2834	2.2286	2.2047	2.2202	1.0809	1.0807
H7	2.5356	2.1447	1.0876	3.4710	4.6512	4.6512		1.7852	1.7852	3.7316	4.6686	5.4421	4.6686	5.4421
H8	3.0984	2.1430	1.0926	2.8053	4.2834	3.9652	1.7852		1.7614	2.6624	4.7067	4.9341	4.2176	4.4609
H9	3.0984	2.1430	1.0926	2.8053	3.9652	4.2834	1.7852	1.7614		2.6624	4.2176	4.4609	4.7067	4.9341
H10	3.2896	2.1988	2.6683	1.0816	2.2286	2.2286	3.7316	2.6624	2.6624		3.0921	2.5030	3.0921	2.5030
H11	2.6267	2.6944	4.0704	2.2112	1.0809	2.2047	4.6686	4.7067	4.2176	3.0921		1.8342	2.4780	3.1015
H12	3.9500	3.4633	4.5592	2.2255	1.0807	2.2202	5.4421	4.9341	4.4609	2.5030	1.8342		3.1015	2.5242
H13	2.6267	2.6944	4.0704	2.2112	2.2047	1.0809	4.6686	4.2176	4.7067	3.0921	2.4780	3.1015		1.8342
H14	3.9500	3.4633	4.5592	2.2255	2.2202	1.0807	5.4421	4.4609	4.9341	2.5030	3.1015	2.5242	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.340	O1	C2	C4	121.518
C2	C3	H7	110.116	C2	C3	H8	109.684
C2	C3	H9	109.684	C2	C4	C5	117.327
C2	C4	C6	117.327	C2	C4	H10	116.391
C3	C2	C4	116.142	C4	C5	C6	60.533
C4	C5	H11	115.833	C4	C5	H12	117.085
C4	C6	C5	60.533	C4	C6	H13	115.833
C4	C6	H14	117.085	C5	C4	C6	58.934
C5	C4	H10	117.298	C5	C6	H13	117.189
C5	C6	H14	118.581	C6	C4	H10	117.298
C6	C5	H11	117.189	C6	C5	H12	118.581
H7	C3	H8	109.943	H7	C3	H9	109.943
H8	C3	H9	107.429	H11	C5	H12	116.101
H13	C6	H14	116.101

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

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

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