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	-308.221858
Energy at 298.15K	-308.227297
HF Energy	-308.221858
Nuclear repulsion energy	310.983594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3133	19.48
2	A₁	3139	3095	25.43
3	A₁	3122	3078	11.41
4	A₁	1657	1633	2.81
5	A₁	1514	1492	2.32
6	A₁	1467	1446	1.50
7	A₁	1404	1383	8.84
8	A₁	1166	1150	0.00
9	A₁	1069	1054	0.00
10	A₁	1037	1022	0.73
11	A₁	962	948	3.85
12	A₁	796	785	0.24
13	A₁	540	532	0.20
14	A₂	930	917	0.00
15	A₂	878	865	0.00
16	A₂	842	830	0.00
17	A₂	753	742	0.00
18	A₂	567	559	0.00
19	A₂	287	283	0.00
20	B₁	880	867	6.69
21	B₁	718	708	104.29
22	B₁	689	679	2.59
23	B₁	347	342	2.32
24	B₁	213	209	12.81
25	B₂	3148	3103	5.45
26	B₂	3130	3085	49.17
27	B₂	3111	3067	0.14
28	B₂	1604	1581	0.11
29	B₂	1426	1406	3.72
30	B₂	1274	1256	1.96
31	B₂	1218	1201	13.94
32	B₂	1072	1057	2.34
33	B₂	1026	1011	1.04
34	B₂	858	846	0.25
35	B₂	648	639	0.77
36	B₂	404	398	4.07

Atom	y (Å)	z (Å)
C1	1.449	-0.627
C2	0.691	-1.851
C3	-0.691	-1.851
C4	-1.449	-0.627
C5	-0.680	2.056
C6	0.680	2.056
C7	0.715	0.525
C8	-0.715	0.525
H9	2.536	-0.649
H10	1.226	-2.799
H11	-1.226	-2.799
H12	-2.536	-0.649
H13	-1.437	2.835
H14	1.437	2.835

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4394	2.4652	2.8971	3.4251	2.7911	1.3659	2.4515	1.0881	2.1832	3.4453	3.9850	4.5067	3.4621
C2	1.4394		1.3825	2.4652	4.1410	3.9073	2.3765	2.7614	2.2023	1.0883	2.1388	3.4443	5.1466	4.7450
C3	2.4652	1.3825		1.4394	3.9073	4.1410	2.7614	2.3765	3.4443	2.1388	1.0883	2.2023	4.7450	5.1466
C4	2.8971	2.4652	1.4394		2.7911	3.4251	2.4515	1.3659	3.9850	3.4453	2.1832	1.0881	3.4621	4.5067
C5	3.4251	4.1410	3.9073	2.7911		1.3605	2.0714	1.5312	4.2028	5.2159	4.8856	3.2805	1.0857	2.2556
C6	2.7911	3.9073	4.1410	3.4251	1.3605		1.5312	2.0714	3.2805	4.8856	5.2159	4.2028	2.2556	1.0857
C7	1.3659	2.3765	2.7614	2.4515	2.0714	1.5312		1.4304	2.1668	3.3632	3.8495	3.4571	3.1567	2.4197
C8	2.4515	2.7614	2.3765	1.3659	1.5312	2.0714	1.4304		3.4571	3.8495	3.3632	2.1668	2.4197	3.1567
H9	1.0881	2.2023	3.4443	3.9850	4.2028	3.2805	2.1668	3.4571		2.5180	4.3335	5.0728	5.2840	3.6532
H10	2.1832	1.0883	2.1388	3.4453	5.2159	4.8856	3.3632	3.8495	2.5180		2.4521	4.3335	6.2314	5.6378
H11	3.4453	2.1388	1.0883	2.1832	4.8856	5.2159	3.8495	3.3632	4.3335	2.4521		2.5180	5.6378	6.2314
H12	3.9850	3.4443	2.2023	1.0881	3.2805	4.2028	3.4571	2.1668	5.0728	4.3335	2.5180		3.6532	5.2840
H13	4.5067	5.1466	4.7450	3.4621	1.0857	2.2556	3.1567	2.4197	5.2840	6.2314	5.6378	3.6532		2.8732
H14	3.4621	4.7450	5.1466	4.5067	2.2556	1.0857	2.4197	3.1567	3.6532	5.6378	6.2314	5.2840	2.8732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.719	C1	C2	H10	118.862
C1	C7	C6	148.863	C1	C7	N8	122.439
C2	C1	C7	115.842	C2	C1	H9	120.521
C2	C3	C4	121.719	C2	C3	H11	119.419
C3	C2	H10	119.419	C3	C4	N8	115.842
C3	C4	H12	120.521	C4	C3	H11	118.862
C4	N8	C5	148.863	C4	N8	C7	122.439
C5	C6	C7	91.302	C5	C6	H14	134.279
C5	N8	C7	88.698	C6	C5	N8	91.302
C6	C5	H13	134.279	C6	C7	N8	88.698
C7	C1	H9	123.637	C7	C6	H14	134.420
N8	C4	H12	123.637	N8	C5	H13	134.420

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B97D3/6-311G**

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	-0.107
2	C	-0.094
3	C	-0.094
4	C	-0.107
5	C	-0.091
6	C	-0.091
7	C	0.039
8	C	0.039
9	H	0.081
10	H	0.088
11	H	0.088
12	H	0.081
13	H	0.084
14	H	0.084

<r²>	222.510
(<r²>)^1/2	14.917

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)