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	-194.189146
Energy at 298.15K	-194.197709
Nuclear repulsion energy	169.396271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3044	0.00
2	A₁	1531	1477	0.00
3	A₁	1094	1056	0.00
4	A₁	1014	978	0.00
5	A₁	574	554	0.00
6	A₂	3230	3117	0.00
7	A₂	1183	1141	0.00
8	A₂	862	831	0.00
9	B₁	3230	3116	0.00
10	B₁	1195	1153	0.00
11	B₁	1043	1006	0.00
12	B₁	298	288	0.00
13	B₂	3154	3044	27.36
14	B₂	1542	1488	0.33
15	B₂	1453	1402	1.05
16	B₂	1045	1008	28.98
17	B₂	849	819	16.48
18	E	3245	3131	16.81
18	E	3245	3131	16.81
19	E	3150	3039	16.15
19	E	3150	3039	16.15
20	E	1510	1457	2.01
20	E	1510	1457	2.01
21	E	1202	1160	3.83
21	E	1202	1160	3.83
22	E	1110	1071	3.97
22	E	1110	1071	3.97
23	E	872	841	4.26
23	E	872	841	4.26
24	E	803	775	0.74
24	E	803	775	0.74
25	E	285	275	0.56
25	E	285	275	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.774	1.276
C3	0.000	-0.774	1.276
C4	-0.774	0.000	-1.276
C5	0.774	0.000	-1.276
H6	0.917	1.271	1.573
H7	-0.917	1.271	1.573
H8	-0.917	-1.271	1.573
H9	0.917	-1.271	1.573
H10	-1.271	-0.917	-1.573
H11	-1.271	0.917	-1.573
H12	1.271	0.917	-1.573
H13	1.271	-0.917	-1.573

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4926	1.4926	1.4926	1.4926	2.2205	2.2205	2.2205	2.2205	2.2205	2.2205	2.2205	2.2205
C2	1.4926		1.5481	2.7773	2.7773	1.0845	1.0845	2.2605	2.2605	3.5488	3.1232	3.1232	3.5488
C3	1.4926	1.5481		2.7773	2.7773	2.2605	2.2605	1.0845	1.0845	3.1232	3.5488	3.5488	3.1232
C4	1.4926	2.7773	2.7773		1.5481	3.5488	3.1232	3.1232	3.5488	1.0845	1.0845	2.2605	2.2605
C5	1.4926	2.7773	2.7773	1.5481		3.1232	3.5488	3.5488	3.1232	2.2605	2.2605	1.0845	1.0845
H6	2.2205	1.0845	2.2605	3.5488	3.1232		1.8344	3.1341	2.5411	4.4128	3.8486	3.1859	3.8486
H7	2.2205	1.0845	2.2605	3.1232	3.5488	1.8344		2.5411	3.1341	3.8486	3.1859	3.8486	4.4128
H8	2.2205	2.2605	1.0845	3.1232	3.5488	3.1341	2.5411		1.8344	3.1859	3.8486	4.4128	3.8486
H9	2.2205	2.2605	1.0845	3.5488	3.1232	2.5411	3.1341	1.8344		3.8486	4.4128	3.8486	3.1859
H10	2.2205	3.5488	3.1232	1.0845	2.2605	4.4128	3.8486	3.1859	3.8486		1.8344	3.1341	2.5411
H11	2.2205	3.1232	3.5488	1.0845	2.2605	3.8486	3.1859	3.8486	4.4128	1.8344		2.5411	3.1341
H12	2.2205	3.1232	3.5488	2.2605	1.0845	3.1859	3.8486	4.4128	3.8486	3.1341	2.5411		1.8344
H13	2.2205	3.5488	3.1232	2.2605	1.0845	3.8486	4.4128	3.8486	3.1859	2.5411	3.1341	1.8344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.763	C1	C2	H6	118.139
C1	C2	H7	118.139	C1	C3	C2	58.763
C1	C3	H8	118.139	C1	C3	H9	118.139
C1	C4	C5	58.763	C1	C4	H10	118.139
C1	C4	H11	118.139	C1	C5	C4	58.763
C1	C5	H12	118.139	C1	C5	H13	118.139
C2	C1	C3	62.475	C2	C1	C4	136.976
C2	C1	C5	136.976	C2	C3	H8	117.249
C2	C3	H9	117.249	C3	C1	C4	136.976
C3	C1	C5	136.976	C3	C2	H6	117.249
C3	C2	H7	117.249	C4	C1	C5	62.475
C4	C5	H12	117.249	C4	C5	H13	117.249
C5	C4	H10	117.249	C5	C4	H11	117.249
H6	C2	H7	115.513	H8	C3	H9	115.513
H10	C4	H11	115.513	H12	C5	H13	115.513

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/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

Number	Element	Mulliken	ESP
1	C	-0.123	0.242
2	C	-0.372	-0.344
3	C	-0.372	-0.344
4	C	-0.372	-0.341
5	C	-0.372	-0.349
6	H	0.201	0.143
7	H	0.201	0.141
8	H	0.201	0.141
9	H	0.201	0.143
10	H	0.201	0.141
11	H	0.201	0.141
12	H	0.201	0.143
13	H	0.201	0.143

<r²>	112.441
(<r²>)^1/2	10.604

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)