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	-307.372645
Energy at 298.15K	-307.377942
HF Energy	-306.333797
Nuclear repulsion energy	312.111028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3106	9.67
2	A₁	3257	3057	12.79
3	A₁	3242	3043	13.52
4	A₁	1767	1658	3.09
5	A₁	1620	1520	0.91
6	A₁	1556	1460	2.71
7	A₁	1481	1390	11.66
8	A₁	1228	1153	0.01
9	A₁	1130	1061	0.02
10	A₁	1101	1033	0.36
11	A₁	989	929	2.92
12	A₁	840	789	0.33
13	A₁	555	521	0.16
14	A₂	895	840	0.00
15	A₂	865	812	0.00
16	A₂	799	750	0.00
17	A₂	537	504	0.00
18	A₂	468	439	0.00
19	A₂	287	269	0.00
20	B₁	851	799	8.92
21	B₁	745	699	84.22
22	B₁	690	647	29.86
23	B₁	334	313	0.21
24	B₁	224	210	10.68
25	B₂	3281	3079	1.49
26	B₂	3251	3052	27.49
27	B₂	3229	3030	0.12
28	B₂	1732	1626	0.04
29	B₂	1501	1408	4.62
30	B₂	1342	1260	3.22
31	B₂	1288	1209	13.70
32	B₂	1123	1054	1.44
33	B₂	1073	1007	0.90
34	B₂	894	839	0.67
35	B₂	668	627	1.28
36	B₂	429	403	3.37

Atom	y (Å)	z (Å)
C1	1.445	-0.618
C2	0.685	-1.847
C3	-0.685	-1.847
C4	-1.445	-0.618
C5	-0.675	2.045
C6	0.675	2.045
C7	0.718	0.525
C8	-0.718	0.525
H9	2.531	-0.646
H10	1.222	-2.791
H11	-1.222	-2.791
H12	-2.531	-0.646
H13	-1.444	2.809
H14	1.444	2.809

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4457	2.4596	2.8904	3.4038	2.7715	1.3544	2.4470	1.0864	2.1849	3.4407	3.9766	4.4818	3.4266
C2	1.4457		1.3698	2.4596	4.1230	3.8921	2.3728	2.7565	2.2028	1.0860	2.1277	3.4332	5.1197	4.7176
C3	2.4596	1.3698		1.4457	3.8921	4.1230	2.7565	2.3728	3.4332	2.1277	1.0860	2.2028	4.7176	5.1197
C4	2.8904	2.4596	1.4457		2.7715	3.4038	2.4470	1.3544	3.9766	3.4407	2.1849	1.0864	3.4266	4.4818
C5	3.4038	4.1230	3.8921	2.7715		1.3510	2.0621	1.5202	4.1861	5.1949	4.8667	3.2687	1.0834	2.2526
C6	2.7715	3.8921	4.1230	3.4038	1.3510		1.5202	2.0621	3.2687	4.8667	5.1949	4.1861	2.2526	1.0834
C7	1.3544	2.3728	2.7565	2.4470	2.0621	1.5202		1.4369	2.1582	3.3544	3.8424	3.4543	3.1448	2.3961
C8	2.4470	2.7565	2.3728	1.3544	1.5202	2.0621	1.4369		3.4543	3.8424	3.3544	2.1582	2.3961	3.1448
H9	1.0864	2.2028	3.4332	3.9766	4.1861	3.2687	2.1582	3.4543		2.5131	4.3231	5.0626	5.2664	3.6221
H10	2.1849	1.0860	2.1277	3.4407	5.1949	4.8667	3.3544	3.8424	2.5131		2.4441	4.3231	6.2021	5.6045
H11	3.4407	2.1277	1.0860	2.1849	4.8667	5.1949	3.8424	3.3544	4.3231	2.4441		2.5131	5.6045	6.2021
H12	3.9766	3.4332	2.2028	1.0864	3.2687	4.1861	3.4543	2.1582	5.0626	4.3231	2.5131		3.6221	5.2664
H13	4.4818	5.1197	4.7176	3.4266	1.0834	2.2526	3.1448	2.3961	5.2664	6.2021	5.6045	3.6221		2.8870
H14	3.4266	4.7176	5.1197	4.4818	2.2526	1.0834	2.3961	3.1448	3.6221	5.6045	6.2021	5.2664	2.8870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.730	C1	C2	H10	118.624
C1	C7	C6	149.168	C1	C7	N8	122.452
C2	C1	C7	115.818	C2	C1	H9	120.237
C2	C3	C4	121.730	C2	C3	H11	119.646
C3	C2	H10	119.646	C3	C4	N8	115.818
C3	C4	H12	120.237	C4	C3	H11	118.624
C4	N8	C5	149.168	C4	N8	C7	122.452
C5	C6	C7	91.620	C5	C6	H14	135.145
C5	N8	C7	88.380	C6	C5	N8	91.620
C6	C5	H13	135.145	C6	C7	N8	88.380
C7	C1	H9	123.945	C7	C6	H14	133.235
N8	C4	H12	123.945	N8	C5	H13	133.235

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP3/6-31G*

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 C8H6 (benzocyclobutadiene)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)