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	-309.283459
Energy at 298.15K	-309.290998
HF Energy	-309.283459
Nuclear repulsion energy	323.104246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3034	0.00
2	A₁	1671	1650	0.00
3	A₁	1195	1180	0.00
4	A₁	870	859	0.00
5	A₁	757	747	0.00
6	A₁	172	170	0.00
7	A₂	3039	3003	0.00
8	A₂	1338	1322	0.00
9	A₂	967	955	0.00
10	A₂	914	903	0.00
11	A₂	223	220	0.00
12	B₁	3048	3011	0.00
13	B₁	1425	1407	0.00
14	B₁	1022	1010	0.00
15	B₁	941	929	0.00
16	B₁	649	642	0.00
17	B₁	251	248	0.00
18	B₂	3059	3022	27.09
19	B₂	1647	1627	0.74
20	B₂	1198	1184	1.53
21	B₂	659	651	87.71
22	B₂	277	273	1.71
23	E	3066	3029	56.42
23	E	3066	3029	56.42
24	E	3043	3006	1.01
24	E	3043	3006	1.01
25	E	1641	1621	2.18
25	E	1641	1621	2.18
26	E	1384	1367	0.25
26	E	1384	1367	0.25
27	E	1212	1197	1.28
27	E	1212	1197	1.28
28	E	963	951	0.99
28	E	963	951	0.99
29	E	936	925	1.16
29	E	936	925	1.16
30	E	790	780	21.36
30	E	790	780	21.36
31	E	629	621	19.17
31	E	629	621	19.17
32	E	339	335	1.50
32	E	339	335	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	1.554	0.394
C2	-0.670	1.554	0.394
C3	0.670	-1.554	0.394
C4	-0.670	-1.554	0.394
C5	1.554	0.670	-0.394
C6	1.554	-0.670	-0.394
C7	-1.554	0.670	-0.394
C8	-1.554	-0.670	-0.394
H9	1.196	2.309	0.991
H10	-1.196	2.309	0.991
H11	1.196	-2.309	0.991
H12	-1.196	-2.309	0.991
H13	2.309	1.196	-0.991
H14	2.309	-1.196	-0.991
H15	-2.309	1.196	-0.991
H16	-2.309	-1.196	-0.991

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3400	3.1070	3.3837	1.4775	2.5192	2.5192	3.2419	1.0974	2.0996	3.9441	4.3313	2.1763	3.4879	3.3054	4.2843
C2	1.3400		3.3837	3.1070	2.5192	3.2419	1.4775	2.5192	2.0996	1.0974	4.3313	3.9441	3.3054	4.2843	2.1763	3.4879
C3	3.1070	3.3837		1.3400	2.5192	1.4775	3.2419	2.5192	3.9441	4.3313	1.0974	2.0996	3.4879	2.1763	4.2843	3.3054
C4	3.3837	3.1070	1.3400		3.2419	2.5192	2.5192	1.4775	4.3313	3.9441	2.0996	1.0974	4.2843	3.3054	3.4879	2.1763
C5	1.4775	2.5192	2.5192	3.2419		1.3400	3.1070	3.3837	2.1763	3.4879	3.3054	4.2843	1.0974	2.0996	3.9441	4.3313
C6	2.5192	3.2419	1.4775	2.5192	1.3400		3.3837	3.1070	3.3054	4.2843	2.1763	3.4879	2.0996	1.0974	4.3313	3.9441
C7	2.5192	1.4775	3.2419	2.5192	3.1070	3.3837		1.3400	3.4879	2.1763	4.2843	3.3054	3.9441	4.3313	1.0974	2.0996
C8	3.2419	2.5192	2.5192	1.4775	3.3837	3.1070	1.3400		4.2843	3.3054	3.4879	2.1763	4.3313	3.9441	2.0996	1.0974
H9	1.0974	2.0996	3.9441	4.3313	2.1763	3.3054	3.4879	4.2843		2.3912	4.6190	5.2012	2.5324	4.1783	4.1783	5.3388
H10	2.0996	1.0974	4.3313	3.9441	3.4879	4.2843	2.1763	3.3054	2.3912		5.2012	4.6190	4.1783	5.3388	2.5324	4.1783
H11	3.9441	4.3313	1.0974	2.0996	3.3054	2.1763	4.2843	3.4879	4.6190	5.2012		2.3912	4.1783	2.5324	5.3388	4.1783
H12	4.3313	3.9441	2.0996	1.0974	4.2843	3.4879	3.3054	2.1763	5.2012	4.6190	2.3912		5.3388	4.1783	4.1783	2.5324
H13	2.1763	3.3054	3.4879	4.2843	1.0974	2.0996	3.9441	4.3313	2.5324	4.1783	4.1783	5.3388		2.3912	4.6190	5.2012
H14	3.4879	4.2843	2.1763	3.3054	2.0996	1.0974	4.3313	3.9441	4.1783	5.3388	2.5324	4.1783	2.3912		5.2012	4.6190
H15	3.3054	2.1763	4.2843	3.4879	3.9441	4.3313	1.0974	2.0996	4.1783	2.5324	5.3388	4.1783	4.6190	5.2012		2.3912
H16	4.2843	3.4879	3.3054	2.1763	4.3313	3.9441	2.0996	1.0974	5.3388	4.1783	4.1783	2.5324	5.2012	4.6190	2.3912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.696	C1	C2	H10	118.617
C1	C5	C7	53.276	C1	C5	H13	114.579
C2	C1	C5	126.724	C2	C1	H9	118.617
C2	C6	C8	46.696	C2	C6	H14	158.960
C3	C4	C8	126.724	C3	C4	H12	118.617
C3	C7	C5	46.696	C3	C7	H15	158.960
C4	C3	C7	46.696	C4	C3	H11	118.617
C4	C8	C6	53.276	C4	C8	H16	114.579
C5	C1	H9	114.579	C5	C7	H15	133.541
C6	C2	H10	158.960	C6	C8	H16	133.541
C7	C3	H11	158.960	C7	C5	H13	133.541
C8	C4	H12	114.579	C8	C6	H14	133.541

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.092
2	C	-0.092
3	C	-0.092
4	C	-0.092
5	C	-0.092
6	C	-0.092
7	C	-0.092
8	C	-0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.092
14	H	0.092
15	H	0.092
16	H	0.092

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	16.097	0.000	0.000
y	0.000	16.097	0.000
z	0.000	0.000	9.452

<r²>	237.522
(<r²>)^1/2	15.412

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)