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	-308.251706
Energy at 298.15K	-308.257178
HF Energy	-308.251706
Nuclear repulsion energy	311.666246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3134	16.87
2	A₁	3141	3097	22.73
3	A₁	3124	3080	9.05
4	A₁	1655	1632	2.80
5	A₁	1515	1494	2.77
6	A₁	1464	1444	1.72
7	A₁	1407	1387	7.94
8	A₁	1167	1151	0.02
9	A₁	1070	1055	0.03
10	A₁	1042	1027	0.49
11	A₁	962	949	4.06
12	A₁	796	785	0.26
13	A₁	540	532	0.26
14	A₂	938	925	0.00
15	A₂	880	868	0.00
16	A₂	846	834	0.00
17	A₂	760	749	0.00
18	A₂	571	563	0.00
19	A₂	289	285	0.00
20	B₁	887	874	6.84
21	B₁	721	711	95.39
22	B₁	690	680	3.36
23	B₁	349	344	2.20
24	B₁	215	212	11.37
25	B₂	3149	3105	4.57
26	B₂	3132	3088	43.52
27	B₂	3114	3070	0.28
28	B₂	1602	1580	0.09
29	B₂	1429	1409	3.61
30	B₂	1278	1260	1.85
31	B₂	1224	1207	14.01
32	B₂	1073	1058	2.56
33	B₂	1031	1017	0.92
34	B₂	857	845	0.20
35	B₂	649	640	0.70
36	B₂	404	398	3.85

Atom	y (Å)	z (Å)
C1	1.445	-0.626
C2	0.690	-1.847
C3	-0.690	-1.847
C4	-1.445	-0.626
C5	-0.679	2.052
C6	0.679	2.052
C7	0.714	0.523
C8	-0.714	0.523
H9	2.531	-0.648
H10	1.223	-2.794
H11	-1.223	-2.794
H12	-2.531	-0.648
H13	-1.433	2.830
H14	1.433	2.830

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4362	2.4595	2.8905	3.4176	2.7853	1.3625	2.4458	1.0861	2.1789	3.4376	3.9764	4.4973	3.4558
C2	1.4362		1.3791	2.4595	4.1320	3.8990	2.3709	2.7549	2.1978	1.0861	2.1337	3.4368	5.1361	4.7358
C3	2.4595	1.3791		1.4362	3.8990	4.1320	2.7549	2.3709	3.4368	2.1337	1.0861	2.1978	4.7358	5.1361
C4	2.8905	2.4595	1.4362		2.7853	3.4176	2.4458	1.3625	3.9764	3.4376	2.1789	1.0861	3.4558	4.4973
C5	3.4176	4.1320	3.8990	2.7853		1.3570	2.0672	1.5286	4.1939	5.2049	4.8757	3.2741	1.0837	2.2501
C6	2.7853	3.8990	4.1320	3.4176	1.3570		1.5286	2.0672	3.2741	4.8757	5.2049	4.1939	2.2501	1.0837
C7	1.3625	2.3709	2.7549	2.4458	2.0672	1.5286		1.4272	2.1622	3.3558	3.8408	3.4496	3.1506	2.4159
C8	2.4458	2.7549	2.3709	1.3625	1.5286	2.0672	1.4272		3.4496	3.8408	3.3558	2.1622	2.4159	3.1506
H9	1.0861	2.1978	3.4368	3.9764	4.1939	3.2741	2.1622	3.4496		2.5131	4.3239	5.0622	5.2732	3.6469
H10	2.1789	1.0861	2.1337	3.4376	5.2049	4.8757	3.3558	3.8408	2.5131		2.4457	4.3239	6.2188	5.6272
H11	3.4376	2.1337	1.0861	2.1789	4.8757	5.2049	3.8408	3.3558	4.3239	2.4457		2.5131	5.6272	6.2188
H12	3.9764	3.4368	2.1978	1.0861	3.2741	4.1939	3.4496	2.1622	5.0622	4.3239	2.5131		3.6469	5.2732
H13	4.4973	5.1361	4.7358	3.4558	1.0837	2.2501	3.1506	2.4159	5.2732	6.2188	5.6272	3.6469		2.8656
H14	3.4558	4.7358	5.1361	4.4973	2.2501	1.0837	2.4159	3.1506	3.6469	5.6272	6.2188	5.2732	2.8656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.731	C1	C2	H10	118.875
C1	C7	C6	148.852	C1	C7	N8	122.453
C2	C1	C7	115.815	C2	C1	H9	120.521
C2	C3	C4	121.731	C2	C3	H11	119.393
C3	C2	H10	119.393	C3	C4	N8	115.815
C3	C4	H12	120.521	C4	C3	H11	118.875
C4	N8	C5	148.852	C4	N8	C7	122.453
C5	C6	C7	91.306	C5	C6	H14	134.250
C5	N8	C7	88.694	C6	C5	N8	91.306
C6	C5	H13	134.250	C6	C7	N8	88.694
C7	C1	H9	123.664	C7	C6	H14	134.444
N8	C4	H12	123.664	N8	C5	H13	134.444

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B97D3/cc-pVTZ

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	-0.145
2	C	-0.100
3	C	-0.100
4	C	-0.145
5	C	-0.138
6	C	-0.138
7	C	0.104
8	C	0.104
9	H	0.085
10	H	0.097
11	H	0.097
12	H	0.085
13	H	0.097
14	H	0.097

<r²>	221.795
(<r²>)^1/2	14.893

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)