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	-307.992156
Energy at 298.15K	-307.997820
HF Energy	-307.992156
Nuclear repulsion energy	312.907054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3133	11.70
2	A₁	3239	3087	13.54
3	A₁	3224	3073	11.51
4	A₁	1744	1663	3.07
5	A₁	1615	1539	0.68
6	A₁	1541	1469	2.22
7	A₁	1467	1398	11.11
8	A₁	1200	1144	0.01
9	A₁	1129	1076	0.06
10	A₁	1080	1030	0.80
11	A₁	1003	956	4.06
12	A₁	834	795	0.39
13	A₁	552	526	0.13
14	A₂	968	923	0.00
15	A₂	917	874	0.00
16	A₂	882	840	0.00
17	A₂	782	746	0.00
18	A₂	584	557	0.00
19	A₂	297	283	0.00
20	B₁	915	872	8.34
21	B₁	756	720	105.71
22	B₁	728	694	0.60
23	B₁	363	346	1.80
24	B₁	238	226	10.14
25	B₂	3256	3104	1.72
26	B₂	3233	3081	29.34
27	B₂	3211	3060	0.07
28	B₂	1693	1614	0.47
29	B₂	1482	1413	3.85
30	B₂	1321	1259	4.72
31	B₂	1266	1207	12.17
32	B₂	1114	1062	1.76
33	B₂	1060	1010	1.10
34	B₂	881	839	0.54
35	B₂	655	625	0.79
36	B₂	427	407	4.14

Atom	y (Å)	z (Å)
C1	1.439	-0.618
C2	0.684	-1.842
C3	-0.684	-1.842
C4	-1.439	-0.618
C5	-0.673	2.038
C6	0.673	2.038
C7	0.715	0.527
C8	-0.715	0.527
H9	2.526	-0.647
H10	1.224	-2.785
H11	-1.224	-2.785
H12	-2.526	-0.647
H13	-1.443	2.802
H14	1.443	2.802

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4383	2.4513	2.8789	3.3937	2.7643	1.3545	2.4393	1.0867	2.1780	3.4334	3.9652	4.4722	3.4193
C2	1.4383		1.3687	2.4513	4.1107	3.8801	2.3687	2.7509	2.1952	1.0863	2.1282	3.4253	5.1077	4.7051
C3	2.4513	1.3687		1.4383	3.8801	4.1107	2.7509	2.3687	3.4253	2.1282	1.0863	2.1952	4.7051	5.1077
C4	2.8789	2.4513	1.4383		2.7643	3.3937	2.4393	1.3545	3.9652	3.4334	2.1780	1.0867	3.4193	4.4722
C5	3.3937	4.1107	3.8801	2.7643		1.3463	2.0522	1.5121	4.1763	5.1827	4.8545	3.2620	1.0842	2.2498
C6	2.7643	3.8801	4.1107	3.3937	1.3463		1.5121	2.0522	3.2620	4.8545	5.1827	4.1763	2.2498	1.0842
C7	1.3545	2.3687	2.7509	2.4393	2.0522	1.5121		1.4296	2.1578	3.3505	3.8372	3.4464	3.1356	2.3887
C8	2.4393	2.7509	2.3687	1.3545	1.5121	2.0522	1.4296		3.4464	3.8372	3.3505	2.1578	2.3887	3.1356
H9	1.0867	2.1952	3.4253	3.9652	4.1763	3.2620	2.1578	3.4464		2.5036	4.3161	5.0514	5.2576	3.6142
H10	2.1780	1.0863	2.1282	3.4334	5.1827	4.8545	3.3505	3.8372	2.5036		2.4470	4.3161	6.1904	5.5909
H11	3.4334	2.1282	1.0863	2.1780	4.8545	5.1827	3.8372	3.3505	4.3161	2.4470		2.5036	5.5909	6.1904
H12	3.9652	3.4253	2.1952	1.0867	3.2620	4.1763	3.4464	2.1578	5.0514	4.3161	2.5036		3.6142	5.2576
H13	4.4722	5.1077	4.7051	3.4193	1.0842	2.2498	3.1356	2.3887	5.2576	6.1904	5.5909	3.6142		2.8863
H14	3.4193	4.7051	5.1077	4.4722	2.2498	1.0842	2.3887	3.1356	3.6142	5.5909	6.1904	5.2576	2.8863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.666	C1	C2	H10	118.578
C1	C7	C6	149.235	C1	C7	N8	122.342
C2	C1	C7	115.991	C2	C1	H9	120.138
C2	C3	C4	121.666	C2	C3	H11	119.755
C3	C2	H10	119.755	C3	C4	N8	115.991
C3	C4	H12	120.138	C4	C3	H11	118.578
C4	N8	C5	149.235	C4	N8	C7	122.342
C5	C6	C7	91.577	C5	C6	H14	135.247
C5	N8	C7	88.423	C6	C5	N8	91.577
C6	C5	H13	135.247	C6	C7	N8	88.423
C7	C1	H9	123.871	C7	C6	H14	133.176
N8	C4	H12	123.871	N8	C5	H13	133.176

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/6-31G**

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	-0.265
2	C	-0.176
3	C	-0.176
4	C	-0.265
5	C	-0.182
6	C	-0.182
7	C	0.103
8	C	0.103
9	H	0.172
10	H	0.166
11	H	0.166
12	H	0.172
13	H	0.183
14	H	0.183

<r²>	219.472
(<r²>)^1/2	14.815

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)