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	-193.362650
Energy at 298.15K	-193.370815
HF Energy	-192.851933
Nuclear repulsion energy	161.021104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3240	3143
2	A'	3200	3104
3	A'	3154	3059
4	A'	3146	3051
5	A'	3120	3026
6	A'	3089	2996
7	A'	1672	1621
8	A'	1547	1500
9	A'	1519	1474
10	A'	1368	1327
11	A'	1359	1318
12	A'	1251	1213
13	A'	1147	1113
14	A'	1119	1085
15	A'	1051	1019
16	A'	914	887
17	A'	822	797
18	A'	779	756
19	A'	448	435
20	A'	273	265
21	A"	3224	3127
22	A"	3140	3046
23	A"	1533	1487
24	A"	1222	1185
25	A"	1169	1134
26	A"	1131	1097
27	A"	1015	985
28	A"	939	911
29	A"	917	890
30	A"	805	781
31	A"	671	651
32	A"	320	311
33	A"	110	106

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	0.287	0.000
C2	0.257	-1.045	0.000
C3	-0.381	-2.233	0.000
C4	0.257	1.450	0.768
C5	0.257	1.450	-0.768
H6	-1.504	0.266	0.000
H7	1.353	-1.017	0.000
H8	0.160	-3.178	0.000
H9	-1.471	-2.298	0.000
H10	-0.392	2.158	1.278
H11	1.192	1.230	1.279
H12	-0.392	2.158	-1.278
H13	1.192	1.230	-1.279

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4919	2.5201	1.5465	1.5465	1.0901	2.1959	3.5124	2.7934	2.2653	2.2589	2.2653	2.2589
C2	1.4919		1.3483	2.6106	2.6106	2.1953	1.0961	2.1350	2.1347	3.5089	2.7723	3.5089	2.7723
C3	2.5201	1.3483		3.8156	3.8156	2.7388	2.1182	1.0895	1.0915	4.5725	4.0125	4.5725	4.0125
C4	1.5465	2.6106	3.8156		1.5356	2.2568	2.8061	4.6922	4.1984	1.0874	1.0879	2.2597	2.2611
C5	1.5465	2.6106	3.8156	1.5356		2.2568	2.8061	4.6922	4.1984	2.2597	2.2611	1.0874	1.0879
H6	1.0901	2.1953	2.7388	2.2568	2.2568		3.1314	3.8246	2.5643	2.5393	3.1356	2.5393	3.1356
H7	2.1959	1.0961	2.1182	2.8061	2.8061	3.1314		2.4686	3.1012	3.8411	2.5902	3.8411	2.5902
H8	3.5124	2.1350	1.0895	4.6922	4.6922	3.8246	2.4686		1.8532	5.5143	4.7042	5.5143	4.7042
H9	2.7934	2.1347	1.0915	4.1984	4.1984	2.5643	3.1012	1.8532		4.7596	4.6016	4.7596	4.6016
H10	2.2653	3.5089	4.5725	1.0874	2.2597	2.5393	3.8411	5.5143	4.7596		1.8356	2.5553	3.1476
H11	2.2589	2.7723	4.0125	1.0879	2.2611	3.1356	2.5902	4.7042	4.6016	1.8356		3.1476	2.5586
H12	2.2653	3.5089	4.5725	2.2597	1.0874	2.5393	3.8411	5.5143	4.7596	2.5553	3.1476		1.8356
H13	2.2589	2.7723	4.0125	2.2611	1.0879	3.1356	2.5902	4.7042	4.6016	3.1476	2.5586	1.8356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.993	C1	C2	H7	115.238
C1	C4	C5	60.234	C1	C4	H10	117.588
C1	C4	H11	117.001	C1	C5	C4	60.234
C1	C5	H12	117.588	C1	C5	H13	117.001
C2	C1	C4	118.445	C2	C1	C5	118.445
C2	C1	H6	115.598	C2	C3	H8	121.914
C2	C3	H9	121.731	C3	C2	H7	119.769
C4	C1	H6	116.660	C4	C5	H12	117.964
C4	C5	H13	118.047	C5	C1	H6	116.660
C5	C4	H10	117.964	C5	C4	H11	118.047
H8	C3	H9	116.355	H10	C4	H11	115.096
H12	C5	H13	115.096

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: MP4/3-21G

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 C5H8 (Ethenylcyclopropane)

using model chemistry: MP4/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)