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	-306.113411
Energy at 298.15K	-306.121003
Nuclear repulsion energy	326.363339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3032	0.00
2	A₁	1716	1688	0.00
3	A₁	1225	1205	0.00
4	A₁	895	881	0.00
5	A₁	761	748	0.00
6	A₁	184	181	0.00
7	A₂	3048	2998	0.00
8	A₂	1376	1354	0.00
9	A₂	989	973	0.00
10	A₂	929	914	0.00
11	A₂	221	218	0.00
12	B₁	3055	3005	0.00
13	B₁	1446	1423	0.00
14	B₁	1043	1026	0.00
15	B₁	950	934	0.00
16	B₁	669	658	0.00
17	B₁	234	230	0.00
18	B₂	3067	3017	19.44
19	B₂	1683	1655	2.16
20	B₂	1227	1207	2.39
21	B₂	672	661	109.43
22	B₂	286	281	4.50
23	E	3075	3024	31.96
23	E	3075	3024	31.96
24	E	3050	3000	0.06
24	E	3050	3000	0.06
25	E	1685	1657	0.53
25	E	1685	1657	0.53
26	E	1415	1391	3.61
26	E	1415	1391	3.61
27	E	1240	1220	0.70
27	E	1240	1220	0.70
28	E	973	957	0.37
28	E	973	957	0.37
29	E	963	948	1.68
29	E	963	948	1.68
30	E	803	790	27.20
30	E	803	790	27.20
31	E	630	619	25.45
31	E	630	619	25.45
32	E	327	321	3.05
32	E	327	321	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	1.522	0.411
C2	-0.670	1.522	0.411
C3	0.670	-1.522	0.411
C4	-0.670	-1.522	0.411
C5	1.522	0.670	-0.411
C6	-1.522	0.670	-0.411
C7	1.522	-0.670	-0.411
C8	-1.522	-0.670	-0.411
H9	1.193	2.276	1.020
H10	-1.193	2.276	1.020
H11	1.193	-2.276	1.020
H12	-1.193	-2.276	1.020
H13	2.276	1.193	-1.020
H14	-2.276	1.193	-1.020
H15	2.276	-1.193	-1.020
H16	-2.276	-1.193	-1.020

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3390	3.0444	3.3258	1.4597	2.4915	2.4915	3.2068	1.1005	2.0987	3.8815	4.2731	2.1761	3.2908	3.4636	4.2533
C2	1.3390		3.3258	3.0444	2.4915	1.4597	3.2068	2.4915	2.0987	1.1005	4.2731	3.8815	3.2908	2.1761	4.2533	3.4636
C3	3.0444	3.3258		1.3390	2.4915	3.2068	1.4597	2.4915	3.8815	4.2731	1.1005	2.0987	3.4636	4.2533	2.1761	3.2908
C4	3.3258	3.0444	1.3390		3.2068	2.4915	2.4915	1.4597	4.2731	3.8815	2.0987	1.1005	4.2533	3.4636	3.2908	2.1761
C5	1.4597	2.4915	2.4915	3.2068		3.0444	1.3390	3.3258	2.1761	3.4636	3.2908	4.2533	1.1005	3.8815	2.0987	4.2731
C6	2.4915	1.4597	3.2068	2.4915	3.0444		3.3258	1.3390	3.4636	2.1761	4.2533	3.2908	3.8815	1.1005	4.2731	2.0987
C7	2.4915	3.2068	1.4597	2.4915	1.3390	3.3258		3.0444	3.2908	4.2533	2.1761	3.4636	2.0987	4.2731	1.1005	3.8815
C8	3.2068	2.4915	2.4915	1.4597	3.3258	1.3390	3.0444		4.2533	3.2908	3.4636	2.1761	4.2731	2.0987	3.8815	1.1005
H9	1.1005	2.0987	3.8815	4.2731	2.1761	3.4636	3.2908	4.2533		2.3850	4.5510	5.1381	2.5503	4.1663	4.1663	5.3116
H10	2.0987	1.1005	4.2731	3.8815	3.4636	2.1761	4.2533	3.2908	2.3850		5.1381	4.5510	4.1663	2.5503	5.3116	4.1663
H11	3.8815	4.2731	1.1005	2.0987	3.2908	4.2533	2.1761	3.4636	4.5510	5.1381		2.3850	4.1663	5.3116	2.5503	4.1663
H12	4.2731	3.8815	2.0987	1.1005	4.2533	3.2908	3.4636	2.1761	5.1381	4.5510	2.3850		5.3116	4.1663	4.1663	2.5503
H13	2.1761	3.2908	3.4636	4.2533	1.1005	3.8815	2.0987	4.2731	2.5503	4.1663	4.1663	5.3116		4.5510	2.3850	5.1381
H14	3.2908	2.1761	4.2533	3.4636	3.8815	1.1005	4.2731	2.0987	4.1663	2.5503	5.3116	4.1663	4.5510		5.1381	2.3850
H15	3.4636	4.2533	2.1761	3.2908	2.0987	4.2731	1.1005	3.8815	4.1663	5.3116	2.5503	4.1663	2.3850	5.1381		4.5510
H16	4.2533	3.4636	3.2908	2.1761	4.2731	2.0987	3.8815	1.1005	5.3116	4.1663	4.1663	2.5503	5.1381	2.3850	4.5510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	125.741	C1	C2	H10	118.375
C1	C5	C7	125.741	C1	C5	H13	115.708
C2	C1	C5	125.741	C2	C1	H9	118.375
C2	C6	C8	125.741	C2	C6	H14	115.708
C3	C4	C8	125.741	C3	C4	H12	118.375
C3	C7	C5	125.741	C3	C7	H15	115.708
C4	C3	C7	125.741	C4	C3	H11	118.375
C4	C8	C6	125.741	C4	C8	H16	115.708
C5	C1	H9	115.708	C5	C7	H15	118.375
C6	C2	H10	115.708	C6	C8	H16	118.375
C7	C3	H11	115.708	C7	C5	H13	118.375
C8	C4	H12	115.708	C8	C6	H14	118.375

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: LSDA/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
1	C	-0.211
2	C	-0.211
3	C	-0.211
4	C	-0.211
5	C	-0.211
6	C	-0.211
7	C	-0.211
8	C	-0.211
9	H	0.211
10	H	0.211
11	H	0.211
12	H	0.211
13	H	0.211
14	H	0.211
15	H	0.211
16	H	0.211

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.981	0.000	0.000
y	0.000	12.981	0.000
z	0.000	0.000	6.498

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)