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	-308.015971
Energy at 298.15K	-308.021648
HF Energy	-308.015971
Nuclear repulsion energy	312.319988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3142	7.16
2	A₁	3231	3106	10.44
3	A₁	3215	3091	8.36
4	A₁	1741	1674	3.37
5	A₁	1603	1541	0.69
6	A₁	1540	1481	2.64
7	A₁	1446	1390	11.03
8	A₁	1179	1134	0.03
9	A₁	1122	1078	0.07
10	A₁	1051	1010	1.16
11	A₁	998	960	5.21
12	A₁	830	798	0.50
13	A₁	549	528	0.17
14	A₂	981	943	0.00
15	A₂	928	892	0.00
16	A₂	884	850	0.00
17	A₂	786	756	0.00
18	A₂	588	565	0.00
19	A₂	296	284	0.00
20	B₁	925	889	6.51
21	B₁	755	726	93.02
22	B₁	727	699	0.01
23	B₁	362	348	2.50
24	B₁	235	226	11.03
25	B₂	3236	3111	0.66
26	B₂	3223	3099	22.48
27	B₂	3202	3079	0.00
28	B₂	1690	1625	0.54
29	B₂	1462	1406	3.45
30	B₂	1293	1243	6.86
31	B₂	1244	1196	12.47
32	B₂	1101	1059	2.10
33	B₂	1051	1010	0.48
34	B₂	877	843	0.80
35	B₂	653	628	0.90
36	B₂	423	407	4.21

Atom	y (Å)	z (Å)
C1	1.442	-0.619
C2	0.685	-1.845
C3	-0.685	-1.845
C4	-1.442	-0.619
C5	-0.675	2.042
C6	0.675	2.042
C7	0.716	0.528
C8	-0.716	0.528
H9	2.534	-0.648
H10	1.226	-2.793
H11	-1.226	-2.793
H12	-2.534	-0.648
H13	-1.450	2.809
H14	1.450	2.809

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4400	2.4550	2.8838	3.4003	2.7690	1.3574	2.4436	1.0921	2.1843	3.4416	3.9756	4.4852	3.4282
C2	1.4400		1.3708	2.4550	4.1174	3.8861	2.3724	2.7551	2.2016	1.0918	2.1340	3.4341	5.1202	4.7160
C3	2.4550	1.3708		1.4400	3.8861	4.1174	2.7551	2.3724	3.4341	2.1340	1.0918	2.2016	4.7160	5.1202
C4	2.8838	2.4550	1.4400		2.7690	3.4003	2.4436	1.3574	3.9756	3.4416	2.1843	1.0921	3.4282	4.4852
C5	3.4003	4.1174	3.8861	2.7690		1.3506	2.0560	1.5145	4.1871	5.1950	4.8657	3.2693	1.0907	2.2599
C6	2.7690	3.8861	4.1174	3.4003	1.3506		1.5145	2.0560	3.2693	4.8657	5.1950	4.1871	2.2599	1.0907
C7	1.3574	2.3724	2.7551	2.4436	2.0560	1.5145		1.4317	2.1650	3.3595	3.8468	3.4557	3.1459	2.3967
C8	2.4436	2.7551	2.3724	1.3574	1.5145	2.0560	1.4317		3.4557	3.8468	3.3595	2.1650	2.3967	3.1459
H9	1.0921	2.2016	3.4341	3.9756	4.1871	3.2693	2.1650	3.4557		2.5116	4.3286	5.0673	5.2748	3.6230
H10	2.1843	1.0918	2.1340	3.4416	5.1950	4.8657	3.3595	3.8468	2.5116		2.4528	4.3286	6.2085	5.6063
H11	3.4416	2.1340	1.0918	2.1843	4.8657	5.1950	3.8468	3.3595	4.3286	2.4528		2.5116	5.6063	6.2085
H12	3.9756	3.4341	2.2016	1.0921	3.2693	4.1871	3.4557	2.1650	5.0673	4.3286	2.5116		3.6230	5.2748
H13	4.4852	5.1202	4.7160	3.4282	1.0907	2.2599	3.1459	2.3967	5.2748	6.2085	5.6063	3.6230		2.9005
H14	3.4282	4.7160	5.1202	4.4852	2.2599	1.0907	2.3967	3.1459	3.6230	5.6063	6.2085	5.2748	2.9005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.691	C1	C2	H10	118.606
C1	C7	C6	149.195	C1	C7	N8	122.338
C2	C1	C7	115.971	C2	C1	H9	120.167
C2	C3	C4	121.691	C2	C3	H11	119.704
C3	C2	H10	119.704	C3	C4	N8	115.971
C3	C4	H12	120.167	C4	C3	H11	118.606
C4	N8	C5	149.195	C4	N8	C7	122.338
C5	C6	C7	91.533	C5	C6	H14	135.280
C5	N8	C7	88.467	C6	C5	N8	91.533
C6	C5	H13	135.280	C6	C7	N8	88.467
C7	C1	H9	123.862	C7	C6	H14	133.187
N8	C4	H12	123.862	N8	C5	H13	133.187

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/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

Number	Element	Mulliken
1	C	-0.108
2	C	-0.003
3	C	-0.003
4	C	-0.108
5	C	-0.021
6	C	-0.021
7	C	0.124
8	C	0.124
9	H	-0.000
10	H	0.005
11	H	0.005
12	H	-0.000
13	H	0.004
14	H	0.004

<r²>	220.596
(<r²>)^1/2	14.852

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)