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	-233.287177
Energy at 298.15K	-233.296527
HF Energy	-233.287177
Nuclear repulsion energy	230.586047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3141	14.69
2	A₁	3068	3025	17.11
3	A₁	3063	3020	50.00
4	A₁	2997	2955	48.87
5	A₁	1576	1554	2.90
6	A₁	1484	1463	0.03
7	A₁	1236	1219	2.55
8	A₁	1116	1100	1.24
9	A₁	1044	1029	0.05
10	A₁	970	956	0.02
11	A₁	925	912	0.01
12	A₁	836	824	1.90
13	A₁	521	514	0.34
14	A₂	1197	1180	0.00
15	A₂	1075	1059	0.00
16	A₂	1041	1027	0.00
17	A₂	883	871	0.00
18	A₂	814	802	0.00
19	A₂	526	518	0.00
20	B₁	3058	3015	38.32
21	B₁	2986	2944	81.02
22	B₁	1451	1430	1.27
23	B₁	1196	1179	1.88
24	B₁	986	972	1.81
25	B₁	799	788	4.28
26	B₁	663	653	41.64
27	B₁	438	432	9.04
28	B₂	3160	3116	9.77
29	B₂	3066	3023	106.06
30	B₂	1297	1279	14.63
31	B₂	1227	1210	0.29
32	B₂	1187	1170	9.37
33	B₂	1082	1067	3.94
34	B₂	890	878	0.39
35	B₂	827	815	6.95
36	B₂	719	709	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	1.216
C2	0.000	-0.670	1.216
C3	0.000	-1.022	-0.279
C4	0.000	1.022	-0.279
C5	1.065	0.000	-0.810
C6	-1.065	0.000	-0.810
H7	0.000	1.369	2.042
H8	0.000	-1.369	2.042
H9	0.000	-2.073	-0.571
H10	0.000	2.073	-0.571
H11	2.046	0.000	-0.326
H12	-2.046	0.000	-0.326
H13	-1.160	0.000	-1.902
H14	1.160	0.000	-1.902

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3403	2.2584	1.5361	2.3852	2.3852	1.0824	2.2003	3.2742	2.2721	2.6479	2.6479	3.3931	3.3931
C2	1.3403		1.5361	2.2584	2.3852	2.3852	2.2003	1.0824	2.2721	3.2742	2.6479	2.6479	3.3931	3.3931
C3	2.2584	1.5361		2.0449	1.5692	1.5692	3.3331	2.3474	1.0907	3.1096	2.2875	2.2875	2.2413	2.2413
C4	1.5361	2.2584	2.0449		1.5692	1.5692	2.3474	3.3331	3.1096	1.0907	2.2875	2.2875	2.2413	2.2413
C5	2.3852	2.3852	1.5692	1.5692		2.1307	3.3387	3.3387	2.3433	2.3433	1.0934	3.1485	2.4789	1.0953
C6	2.3852	2.3852	1.5692	1.5692	2.1307		3.3387	3.3387	2.3433	2.3433	3.1485	1.0934	1.0953	2.4789
H7	1.0824	2.2003	3.3331	2.3474	3.3387	3.3387		2.7380	4.3222	2.7069	3.4160	3.4160	4.3330	4.3330
H8	2.2003	1.0824	2.3474	3.3331	3.3387	3.3387	2.7380		2.7069	4.3222	3.4160	3.4160	4.3330	4.3330
H9	3.2742	2.2721	1.0907	3.1096	2.3433	2.3433	4.3222	2.7069		4.1468	2.9230	2.9230	2.7231	2.7231
H10	2.2721	3.2742	3.1096	1.0907	2.3433	2.3433	2.7069	4.3222	4.1468		2.9230	2.9230	2.7231	2.7231
H11	2.6479	2.6479	2.2875	2.2875	1.0934	3.1485	3.4160	3.4160	2.9230	2.9230		4.0914	3.5722	1.8070
H12	2.6479	2.6479	2.2875	2.2875	3.1485	1.0934	3.4160	3.4160	2.9230	2.9230	4.0914		1.8070	3.5722
H13	3.3931	3.3931	2.2413	2.2413	2.4789	1.0953	4.3330	4.3330	2.7231	2.7231	3.5722	1.8070		2.3209
H14	3.3931	3.3931	2.2413	2.2413	1.0953	2.4789	4.3330	4.3330	2.7231	2.7231	1.8070	3.5722	2.3209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.167	C1	C2	H8	130.134
C1	C4	C5	100.739	C1	C4	C6	100.739
C1	C4	H10	118.593	C2	C1	C4	103.167
C2	C1	H7	130.134	C2	C3	C5	100.739
C2	C3	C6	100.739	C2	C3	H9	118.593
C3	C2	H8	126.699	C3	C5	C4	81.152
C3	C5	H11	117.358	C3	C5	H14	113.453
C3	C6	C4	81.152	C3	C6	H12	117.358
C3	C6	H13	113.453	C4	C1	H7	126.699
C4	C5	H11	117.358	C4	C5	H14	113.453
C4	C6	H12	117.358	C4	C6	H13	113.453
C5	C3	C6	85.284	C5	C3	H9	122.388
C5	C4	C6	85.284	C5	C4	H10	122.388
C6	C3	H9	122.388	C6	C4	H10	122.388
H11	C5	H14	111.168	H12	C6	H13	111.168

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)

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	-0.163
2	C	-0.163
3	C	0.039
4	C	0.039
5	C	-0.127
6	C	-0.127
7	H	0.095
8	H	0.095
9	H	0.046
10	H	0.046
11	H	0.054
12	H	0.054
13	H	0.056
14	H	0.056

<r²>	120.985
(<r²>)^1/2	10.999

All results from a given calculation for C6H8 (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)