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	-308.063238
Energy at 298.15K	-308.068686
HF Energy	-308.063238
Nuclear repulsion energy	311.712027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3140	11.88
2	A₁	3123	3102	15.59
3	A₁	3107	3086	7.33
4	A₁	1655	1644	2.85
5	A₁	1521	1510	1.88
6	A₁	1469	1459	1.81
7	A₁	1399	1390	8.26
8	A₁	1153	1145	0.02
9	A₁	1077	1070	0.01
10	A₁	1031	1024	0.86
11	A₁	965	959	4.22
12	A₁	797	792	0.24
13	A₁	533	530	0.22
14	A₂	931	925	0.00
15	A₂	878	872	0.00
16	A₂	843	837	0.00
17	A₂	756	751	0.00
18	A₂	567	563	0.00
19	A₂	285	283	0.00
20	B₁	881	875	7.15
21	B₁	720	715	98.55
22	B₁	690	685	1.53
23	B₁	347	344	2.37
24	B₁	221	220	11.21
25	B₂	3132	3110	2.80
26	B₂	3114	3093	31.04
27	B₂	3097	3075	0.19
28	B₂	1598	1587	0.12
29	B₂	1415	1406	3.62
30	B₂	1263	1254	3.80
31	B₂	1212	1204	13.98
32	B₂	1069	1062	2.27
33	B₂	1023	1016	0.77
34	B₂	846	840	0.38
35	B₂	635	631	0.85
36	B₂	407	404	3.92

Atom	y (Å)	z (Å)
C1	1.445	-0.621
C2	0.687	-1.848
C3	-0.687	-1.848
C4	-1.445	-0.621
C5	-0.678	2.046
C6	0.678	2.046
C7	0.719	0.530
C8	-0.719	0.530
H9	2.536	-0.651
H10	1.229	-2.796
H11	-1.229	-2.796
H12	-2.536	-0.651
H13	-1.452	2.811
H14	1.452	2.811

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4425	2.4600	2.8892	3.4084	2.7747	1.3601	2.4504	1.0916	2.1857	3.4462	3.9805	4.4907	3.4318
C2	1.4425		1.3744	2.4600	4.1267	3.8943	2.3782	2.7626	2.2022	1.0911	2.1372	3.4380	5.1269	4.7217
C3	2.4600	1.3744		1.4425	3.8943	4.1267	2.7626	2.3782	3.4380	2.1372	1.0911	2.2022	4.7217	5.1269
C4	2.8892	2.4600	1.4425		2.7747	3.4084	2.4504	1.3601	3.9805	3.4462	2.1857	1.0916	3.4318	4.4907
C5	3.4084	4.1267	3.8943	2.7747		1.3562	2.0618	1.5169	4.1957	5.2036	4.8729	3.2751	1.0881	2.2632
C6	2.7747	3.8943	4.1267	3.4084	1.3562		1.5169	2.0618	3.2751	4.8729	5.2036	4.1957	2.2632	1.0881
C7	1.3601	2.3782	2.7626	2.4504	2.0618	1.5169		1.4379	2.1669	3.3642	3.8536	3.4623	3.1492	2.3962
C8	2.4504	2.7626	2.3782	1.3601	1.5169	2.0618	1.4379		3.4623	3.8536	3.3642	2.1669	2.3962	3.1492
H9	1.0916	2.2022	3.4380	3.9805	4.1957	3.2751	2.1669	3.4623		2.5114	4.3322	5.0715	5.2810	3.6281
H10	2.1857	1.0911	2.1372	3.4462	5.2036	4.8729	3.3642	3.8536	2.5114		2.4570	4.3322	6.2145	5.6112
H11	3.4462	2.1372	1.0911	2.1857	4.8729	5.2036	3.8536	3.3642	4.3322	2.4570		2.5114	5.6112	6.2145
H12	3.9805	3.4380	2.2022	1.0916	3.2751	4.1957	3.4623	2.1669	5.0715	4.3322	2.5114		3.6281	5.2810
H13	4.4907	5.1269	4.7217	3.4318	1.0881	2.2632	3.1492	2.3962	5.2810	6.2145	5.6112	3.6281		2.9037
H14	3.4318	4.7217	5.1269	4.4907	2.2632	1.0881	2.3962	3.1492	3.6281	5.6112	6.2145	5.2810	2.9037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.674	C1	C2	H10	118.584
C1	C7	C6	149.299	C1	C7	N8	122.244
C2	C1	C7	116.082	C2	C1	H9	120.066
C2	C3	C4	121.674	C2	C3	H11	119.742
C3	C2	H10	119.742	C3	C4	N8	116.082
C3	C4	H12	120.066	C4	C3	H11	118.584
C4	N8	C5	149.299	C4	N8	C7	122.244
C5	C6	C7	91.544	C5	C6	H14	135.322
C5	N8	C7	88.456	C6	C5	N8	91.544
C6	C5	H13	135.322	C6	C7	N8	88.456
C7	C1	H9	123.852	C7	C6	H14	133.134
N8	C4	H12	123.852	N8	C5	H13	133.134

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/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	-0.150
2	C	-0.101
3	C	-0.101
4	C	-0.150
5	C	-0.137
6	C	-0.137
7	C	0.094
8	C	0.094
9	H	0.092
10	H	0.098
11	H	0.098
12	H	0.092
13	H	0.104
14	H	0.104

<r²>	221.705
(<r²>)^1/2	14.890

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)