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	-193.397123
Energy at 298.15K	-193.406048
HF Energy	-192.899183
Nuclear repulsion energy	168.952036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3115	19.96
2	A'	3121	3035	37.71
3	A'	3087	3001	29.23
4	A'	3067	2982	15.21
5	A'	3042	2958	11.87
6	A'	1672	1626	0.20
7	A'	1581	1537	1.46
8	A'	1559	1516	1.24
9	A'	1352	1315	2.44
10	A'	1282	1246	1.31
11	A'	1178	1145	0.06
12	A'	1096	1065	4.93
13	A'	952	926	1.37
14	A'	878	854	0.47
15	A'	827	804	0.33
16	A'	727	706	31.88
17	A'	635	617	17.31
18	A'	119	116	0.09
19	A"	3174	3086	6.02
20	A"	3086	3000	10.71
21	A"	3042	2958	42.55
22	A"	1569	1526	1.65
23	A"	1406	1367	1.70
24	A"	1371	1333	0.73
25	A"	1353	1316	2.14
26	A"	1255	1220	0.00
27	A"	1211	1177	0.54
28	A"	1030	1002	0.25
29	A"	972	945	0.00
30	A"	922	897	0.90
31	A"	880	855	4.10
32	A"	793	771	0.34
33	A"	385	374	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.246	-1.232	0.000
C2	-0.064	-0.330	1.258
C3	-0.064	-0.330	-1.258
C4	-0.064	1.092	0.672
C5	-0.064	1.092	-0.672
H6	1.312	-1.495	0.000
H7	-0.343	-2.157	0.000
H8	-1.049	-0.570	1.686
H9	-1.049	-0.570	-1.686
H10	-0.095	1.978	1.302
H11	-0.095	1.978	-1.302
H12	0.692	-0.458	-2.044
H13	0.692	-0.458	2.044

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5787	1.5787	2.4393	2.4393	1.0979	1.0966	2.2273	2.2273	3.4809	3.4809	2.2308	2.2308
C2	1.5787		2.5155	1.5383	2.3968	2.1987	2.2353	1.1008	3.1137	2.3085	3.4469	3.3899	1.0985
C3	1.5787	2.5155		2.3968	1.5383	2.1987	2.2353	3.1137	1.1008	3.4469	2.3085	1.0985	3.3899
C4	2.4393	1.5383	2.3968		1.3430	3.0066	3.3294	2.1826	3.0484	1.0877	2.1636	3.2171	2.2043
C5	2.4393	2.3968	1.5383	1.3430		3.0066	3.3294	3.0484	2.1826	2.1636	1.0877	2.2043	3.2171
H6	1.0979	2.1987	2.1987	3.0066	3.0066		1.7830	3.0459	3.0459	3.9670	3.9670	2.3747	2.3747
H7	1.0966	2.2353	2.2353	3.3294	3.3294	1.7830		2.4207	2.4207	4.3420	4.3420	2.8524	2.8524
H8	2.2273	1.1008	3.1137	2.1826	3.0484	3.0459	2.4207		3.3724	2.7479	4.0416	4.1184	1.7813
H9	2.2273	3.1137	1.1008	3.0484	2.1826	3.0459	2.4207	3.3724		4.0416	2.7479	1.7813	4.1184
H10	3.4809	2.3085	3.4469	1.0877	2.1636	3.9670	4.3420	2.7479	4.0416		2.6045	4.2132	2.6651
H11	3.4809	3.4469	2.3085	2.1636	1.0877	3.9670	4.3420	4.0416	2.7479	2.6045		2.6651	4.2132
H12	2.2308	3.3899	1.0985	3.2171	2.2043	2.3747	2.8524	4.1184	1.7813	4.2132	2.6651		4.0884
H13	2.2308	1.0985	3.3899	2.2043	3.2171	2.3747	2.8524	1.7813	4.1184	2.6651	4.2132	4.0884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	102.986	C1	C2	H8	111.199
C1	C2	H13	111.614	C1	C3	C5	102.986
C1	C3	H9	111.199	C1	C3	H12	111.614
C2	C1	C3	105.629	C2	C1	H6	109.141
C2	C1	H7	112.083	C2	C4	C5	112.401
C2	C4	H10	122.127	C3	C1	H6	109.141
C3	C1	H7	112.083	C3	C5	C4	112.401
C3	C5	H11	122.127	C4	C2	H8	110.488
C4	C2	H13	112.364	C4	C5	H11	125.441
C5	C3	H9	110.488	C5	C3	H12	112.364
C5	C4	H10	125.441	H6	C1	H7	108.680
H8	C2	H13	108.179	H9	C3	H12	108.179

All results from a given calculation for C₅H₈ (Cyclopentene)

using model chemistry: CCD/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 (Cyclopentene)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Cyclopentene)