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	-307.803851
Energy at 298.15K	-307.811721
Nuclear repulsion energy	325.798539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3041	0.00
2	A₁	1746	1666	0.00
3	A₁	1281	1223	0.00
4	A₁	904	863	0.00
5	A₁	783	748	0.00
6	A₁	187	178	0.00
7	A₂	3148	3005	0.00
8	A₂	1436	1371	0.00
9	A₂	1042	994	0.00
10	A₂	959	916	0.00
11	A₂	234	224	0.00
12	B₁	3157	3013	0.00
13	B₁	1497	1429	0.00
14	B₁	1063	1015	0.00
15	B₁	997	952	0.00
16	B₁	691	659	0.00
17	B₁	250	238	0.00
18	B₂	3169	3025	30.81
19	B₂	1727	1648	2.49
20	B₂	1276	1218	1.92
21	B₂	704	672	113.33
22	B₂	298	284	3.55
23	E	3177	3033	49.56
23	E	3177	3033	49.56
24	E	3151	3008	0.55
24	E	3151	3008	0.55
25	E	1724	1646	1.16
25	E	1724	1646	1.16
26	E	1472	1405	2.04
26	E	1472	1405	2.04
27	E	1295	1236	0.45
27	E	1295	1236	0.45
28	E	1026	979	0.55
28	E	1026	979	0.55
29	E	981	937	2.70
29	E	981	937	2.70
30	E	825	788	26.67
30	E	825	788	26.67
31	E	652	622	25.44
31	E	652	622	25.44
32	E	356	340	2.46
32	E	356	340	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	1.531	0.411
C2	-0.668	1.531	0.411
C3	0.668	-1.531	0.411
C4	-0.668	-1.531	0.411
C5	1.531	0.668	-0.411
C6	-1.531	0.668	-0.411
C7	1.531	-0.668	-0.411
C8	-1.531	-0.668	-0.411
H9	1.188	2.274	1.015
H10	-1.188	2.274	1.015
H11	1.188	-2.274	1.015
H12	-1.188	-2.274	1.015
H13	2.274	1.188	-1.015
H14	-2.274	1.188	-1.015
H15	2.274	-1.188	-1.015
H16	-2.274	-1.188	-1.015

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3364	3.0621	3.3410	1.4715	2.5015	2.5015	3.2171	1.0892	2.0882	3.8875	4.2763	2.1749	3.2876	3.4646	4.2522
C2	1.3364		3.3410	3.0621	2.5015	1.4715	3.2171	2.5015	2.0882	1.0892	4.2763	3.8875	3.2876	2.1749	4.2522	3.4646
C3	3.0621	3.3410		1.3364	2.5015	3.2171	1.4715	2.5015	3.8875	4.2763	1.0892	2.0882	3.4646	4.2522	2.1749	3.2876
C4	3.3410	3.0621	1.3364		3.2171	2.5015	2.5015	1.4715	4.2763	3.8875	2.0882	1.0892	4.2522	3.4646	3.2876	2.1749
C5	1.4715	2.5015	2.5015	3.2171		3.0621	1.3364	3.3410	2.1749	3.4646	3.2876	4.2522	1.0892	3.8875	2.0882	4.2763
C6	2.5015	1.4715	3.2171	2.5015	3.0621		3.3410	1.3364	3.4646	2.1749	4.2522	3.2876	3.8875	1.0892	4.2763	2.0882
C7	2.5015	3.2171	1.4715	2.5015	1.3364	3.3410		3.0621	3.2876	4.2522	2.1749	3.4646	2.0882	4.2763	1.0892	3.8875
C8	3.2171	2.5015	2.5015	1.4715	3.3410	1.3364	3.0621		4.2522	3.2876	3.4646	2.1749	4.2763	2.0882	3.8875	1.0892
H9	1.0892	2.0882	3.8875	4.2763	2.1749	3.4646	3.2876	4.2522		2.3753	4.5480	5.1309	2.5456	4.1573	4.1573	5.2996
H10	2.0882	1.0892	4.2763	3.8875	3.4646	2.1749	4.2522	3.2876	2.3753		5.1309	4.5480	4.1573	2.5456	5.2996	4.1573
H11	3.8875	4.2763	1.0892	2.0882	3.2876	4.2522	2.1749	3.4646	4.5480	5.1309		2.3753	4.1573	5.2996	2.5456	4.1573
H12	4.2763	3.8875	2.0882	1.0892	4.2522	3.2876	3.4646	2.1749	5.1309	4.5480	2.3753		5.2996	4.1573	4.1573	2.5456
H13	2.1749	3.2876	3.4646	4.2522	1.0892	3.8875	2.0882	4.2763	2.5456	4.1573	4.1573	5.2996		4.5480	2.3753	5.1309
H14	3.2876	2.1749	4.2522	3.4646	3.8875	1.0892	4.2763	2.0882	4.1573	2.5456	5.2996	4.1573	4.5480		5.1309	2.3753
H15	3.4646	4.2522	2.1749	3.2876	2.0882	4.2763	1.0892	3.8875	4.1573	5.2996	2.5456	4.1573	2.3753	5.1309		4.5480
H16	4.2522	3.4646	3.2876	2.1749	4.2763	2.0882	3.8875	1.0892	5.2996	4.1573	4.1573	2.5456	5.1309	2.3753	4.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	125.900	C1	C2	H10	118.485
C1	C5	C7	125.900	C1	C5	H13	115.474
C2	C1	C5	125.900	C2	C1	H9	118.485
C2	C6	C8	125.900	C2	C6	H14	115.474
C3	C4	C8	125.900	C3	C4	H12	118.485
C3	C7	C5	125.900	C3	C7	H15	115.474
C4	C3	C7	125.900	C4	C3	H11	118.485
C4	C8	C6	125.900	C4	C8	H16	115.474
C5	C1	H9	115.474	C5	C7	H15	118.485
C6	C2	H10	115.474	C6	C8	H16	118.485
C7	C3	H11	115.474	C7	C5	H13	118.485
C8	C4	H12	115.474	C8	C6	H14	118.485

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: mPW1PW91/3-21G

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	-0.223
2	C	-0.223
3	C	-0.223
4	C	-0.223
5	C	-0.223
6	C	-0.223
7	C	-0.223
8	C	-0.223
9	H	0.223
10	H	0.223
11	H	0.223
12	H	0.223
13	H	0.223
14	H	0.223
15	H	0.223
16	H	0.223

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.653	0.000	0.000
y	0.000	12.653	0.000
z	0.000	0.000	6.221

<r²>	231.069
(<r²>)^1/2	15.201

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)