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	-306.388402
Energy at 298.15K	-306.394521
HF Energy	-306.388402
Nuclear repulsion energy	314.456300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3088	16.39
2	A₁	3362	3041	25.56
3	A₁	3344	3024	20.65
4	A₁	1852	1675	4.80
5	A₁	1721	1556	1.62
6	A₁	1606	1452	9.05
7	A₁	1549	1401	13.17
8	A₁	1279	1157	0.01
9	A₁	1176	1063	0.72
10	A₁	1159	1048	0.14
11	A₁	996	900	5.61
12	A₁	875	791	0.51
13	A₁	585	529	0.35
14	A₂	1080	977	0.00
15	A₂	1039	940	0.00
16	A₂	982	888	0.00
17	A₂	844	764	0.00
18	A₂	633	573	0.00
19	A₂	325	294	0.00
20	B₁	1014	917	12.92
21	B₁	838	758	135.14
22	B₁	805	728	1.71
23	B₁	391	354	3.27
24	B₁	262	237	16.15
25	B₂	3383	3059	3.80
26	B₂	3354	3034	53.79
27	B₂	3328	3010	0.63
28	B₂	1821	1646	2.57
29	B₂	1577	1426	6.80
30	B₂	1422	1286	5.08
31	B₂	1373	1242	8.86
32	B₂	1165	1053	3.08
33	B₂	1130	1022	0.03
34	B₂	956	864	1.07
35	B₂	705	637	0.44
36	B₂	455	411	4.98

Atom	y (Å)	z (Å)
C1	1.430	-0.610
C2	0.675	-1.838
C3	-0.675	-1.838
C4	-1.430	-0.610
C5	-0.663	2.032
C6	0.663	2.032
C7	0.711	0.518
C8	-0.711	0.518
H9	2.504	-0.635
H10	1.205	-2.771
H11	-1.205	-2.771
H12	-2.504	-0.635
H13	-1.420	2.791
H14	1.420	2.791

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4408	2.4371	2.8600	3.3711	2.7513	1.3377	2.4202	1.0740	2.1729	3.4083	3.9338	4.4373	3.4011
C2	1.4408		1.3508	2.4371	4.0948	3.8698	2.3559	2.7334	2.1886	1.0738	2.0999	3.3991	5.0807	4.6881
C3	2.4371	1.3508		1.4408	3.8698	4.0948	2.7334	2.3559	3.3991	2.0999	1.0738	2.1886	4.6881	5.0807
C4	2.8600	2.4371	1.4408		2.7513	3.3711	2.4202	1.3377	3.9338	3.4083	2.1729	1.0740	3.4011	4.4373
C5	3.3711	4.0948	3.8698	2.7513		1.3269	2.0450	1.5149	4.1404	5.1544	4.8341	3.2401	1.0715	2.2172
C6	2.7513	3.8698	4.0948	3.3711	1.3269		1.5149	2.0450	3.2401	4.8341	5.1544	4.1404	2.2172	1.0715
C7	1.3377	2.3559	2.7334	2.4202	2.0450	1.5149		1.4223	2.1312	3.3264	3.8071	3.4153	3.1157	2.3809
C8	2.4202	2.7334	2.3559	1.3377	1.5149	2.0450	1.4223		3.4153	3.8071	3.3264	2.1312	2.3809	3.1157
H9	1.0740	2.1886	3.3991	3.9338	4.1404	3.2401	2.1312	3.4153		2.5003	4.2807	5.0075	5.2086	3.5929
H10	2.1729	1.0738	2.0999	3.4083	5.1544	4.8341	3.3264	3.8071	2.5003		2.4109	4.2807	6.1509	5.5665
H11	3.4083	2.0999	1.0738	2.1729	4.8341	5.1544	3.8071	3.3264	4.2807	2.4109		2.5003	5.5665	6.1509
H12	3.9338	3.3991	2.1886	1.0740	3.2401	4.1404	3.4153	2.1312	5.0075	4.2807	2.5003		3.5929	5.2086
H13	4.4373	5.0807	4.6881	3.4011	1.0715	2.2172	3.1157	2.3809	5.2086	6.1509	5.5665	3.5929		2.8399
H14	3.4011	4.6881	5.0807	4.4373	2.2172	1.0715	2.3809	3.1157	3.5929	5.5665	6.1509	5.2086	2.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.581	C1	C2	H10	118.839
C1	C7	C6	149.303	C1	C7	N8	122.503
C2	C1	C7	115.916	C2	C1	H9	120.276
C2	C3	C4	121.581	C2	C3	H11	119.580
C3	C2	H10	119.580	C3	C4	N8	115.916
C3	C4	H12	120.276	C4	C3	H11	118.839
C4	N8	C5	149.303	C4	N8	C7	122.503
C5	C6	C7	91.806	C5	C6	H14	134.914
C5	N8	C7	88.194	C6	C5	N8	91.806
C6	C5	H13	134.914	C6	C7	N8	88.194
C7	C1	H9	123.808	C7	C6	H14	133.280
N8	C4	H12	123.808	N8	C5	H13	133.280

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/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	-0.275
2	C	-0.219
3	C	-0.219
4	C	-0.275
5	C	-0.223
6	C	-0.223
7	C	0.057
8	C	0.057
9	H	0.219
10	H	0.214
11	H	0.214
12	H	0.219
13	H	0.227
14	H	0.227

<r²>	218.532
(<r²>)^1/2	14.783

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)