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	-307.428871
Energy at 298.15K	-307.434419
HF Energy	-306.356670
Nuclear repulsion energy	309.882430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3135	8.73
2	A₁	3237	3097	11.19
3	A₁	3221	3081	13.09
4	A₁	1742	1667	1.70
5	A₁	1585	1517	1.57
6	A₁	1530	1464	2.67
7	A₁	1448	1385	9.06
8	A₁	1187	1136	0.06
9	A₁	1108	1060	0.08
10	A₁	1063	1017	0.23
11	A₁	974	932	3.27
12	A₁	824	789	0.48
13	A₁	545	521	0.16
14	A₂	952	911	0.00
15	A₂	893	854	0.00
16	A₂	866	828	0.00
17	A₂	663	634	0.00
18	A₂	556	532	0.00
19	A₂	292	279	0.00
20	B₁	903	864	5.92
21	B₁	753	721	83.70
22	B₁	718	687	8.81
23	B₁	347	332	1.85
24	B₁	234	224	11.42
25	B₂	3247	3107	1.60
26	B₂	3230	3091	26.60
27	B₂	3206	3067	0.10
28	B₂	1712	1638	0.07
29	B₂	1472	1408	3.50
30	B₂	1308	1252	4.41
31	B₂	1261	1207	12.20
32	B₂	1099	1052	1.56
33	B₂	1051	1005	0.66
34	B₂	879	841	0.63
35	B₂	656	627	1.40
36	B₂	420	402	3.13

Atom	y (Å)	z (Å)
C1	1.456	-0.624
C2	0.691	-1.862
C3	-0.691	-1.862
C4	-1.456	-0.624
C5	-0.682	2.061
C6	0.682	2.061
C7	0.724	0.530
C8	-0.724	0.530
H9	2.551	-0.652
H10	1.232	-2.814
H11	-1.232	-2.814
H12	-2.551	-0.652
H13	-1.459	2.832
H14	1.459	2.832

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4553	2.4777	2.9113	3.4318	2.7935	1.3661	2.4664	1.0958	2.2020	3.4673	4.0069	4.5205	3.4552
C2	1.4553		1.3811	2.4777	4.1557	3.9223	2.3921	2.7789	2.2191	1.0958	2.1456	3.4599	5.1621	4.7557
C3	2.4777	1.3811		1.4553	3.9223	4.1557	2.7789	2.3921	3.4599	2.1456	1.0958	2.2191	4.7557	5.1621
C4	2.9113	2.4777	1.4553		2.7935	3.4318	2.4664	1.3661	4.0069	3.4673	2.2020	1.0958	3.4552	4.5205
C5	3.4318	4.1557	3.9223	2.7935		1.3648	2.0787	1.5311	4.2208	5.2374	4.9059	3.2942	1.0944	2.2761
C6	2.7935	3.9223	4.1557	3.4318	1.3648		1.5311	2.0787	3.2942	4.9059	5.2374	4.2208	2.2761	1.0944
C7	1.3661	2.3921	2.7789	2.4664	2.0787	1.5311		1.4484	2.1761	3.3828	3.8746	3.4822	3.1723	2.4159
C8	2.4664	2.7789	2.3921	1.3661	1.5311	2.0787	1.4484		3.4822	3.8746	3.3828	2.1761	2.4159	3.1723
H9	1.0958	2.2191	3.4599	4.0069	4.2208	3.2942	2.1761	3.4822		2.5327	4.3574	5.1022	5.3121	3.6509
H10	2.2020	1.0958	2.1456	3.4673	5.2374	4.9059	3.3828	3.8746	2.5327		2.4640	4.3574	6.2545	5.6504
H11	3.4673	2.1456	1.0958	2.2020	4.9059	5.2374	3.8746	3.3828	4.3574	2.4640		2.5327	5.6504	6.2545
H12	4.0069	3.4599	2.2191	1.0958	3.2942	4.2208	3.4822	2.1761	5.1022	4.3574	2.5327		3.6509	5.3121
H13	4.5205	5.1621	4.7557	3.4552	1.0944	2.2761	3.1723	2.4159	5.3121	6.2545	5.6504	3.6509		2.9183
H14	3.4552	4.7557	5.1621	4.5205	2.2761	1.0944	2.4159	3.1723	3.6509	5.6504	6.2545	5.3121	2.9183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.717	C1	C2	H10	118.671
C1	C7	C6	149.192	C1	C7	N8	122.372
C2	C1	C7	115.912	C2	C1	H9	120.225
C2	C3	C4	121.717	C2	C3	H11	119.613
C3	C2	H10	119.613	C3	C4	N8	115.912
C3	C4	H12	120.225	C4	C3	H11	118.671
C4	N8	C5	149.192	C4	N8	C7	122.372
C5	C6	C7	91.564	C5	C6	H14	135.216
C5	N8	C7	88.436	C6	C5	N8	91.564
C6	C5	H13	135.216	C6	C7	N8	88.436
C7	C1	H9	123.863	C7	C6	H14	133.220
N8	C4	H12	123.863	N8	C5	H13	133.220

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)