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	-232.211553
Energy at 298.15K	-232.220948
HF Energy	-231.690734
Nuclear repulsion energy	225.831370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3136	16.49
2	A₁	3150	3034	59.07
3	A₁	3147	3031	3.45
4	A₁	3062	2949	38.58
5	A₁	1546	1489	2.64
6	A₁	1512	1456	1.10
7	A₁	1264	1217	1.94
8	A₁	1135	1093	4.31
9	A₁	1078	1038	0.20
10	A₁	989	952	0.42
11	A₁	941	906	0.44
12	A₁	848	817	2.37
13	A₁	534	514	0.36
14	A₂	1266	1219	0.00
15	A₂	1110	1069	0.00
16	A₂	1056	1017	0.00
17	A₂	906	872	0.00
18	A₂	821	791	0.00
19	A₂	527	507	0.00
20	B₁	3142	3026	25.42
21	B₁	3055	2942	69.43
22	B₁	1519	1463	2.53
23	B₁	1188	1144	0.71
24	B₁	1026	988	5.87
25	B₁	797	767	15.56
26	B₁	686	661	61.91
27	B₁	458	441	12.48
28	B₂	3222	3103	8.85
29	B₂	3139	3023	77.29
30	B₂	1328	1279	16.47
31	B₂	1276	1229	0.36
32	B₂	1227	1181	11.47
33	B₂	1104	1063	1.76
34	B₂	912	879	0.27
35	B₂	829	798	9.69
36	B₂	718	691	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.691	1.237
C2	0.000	-0.691	1.237
C3	0.000	-1.051	-0.285
C4	0.000	1.051	-0.285
C5	1.094	0.000	-0.825
C6	-1.094	0.000	-0.825
H7	0.000	1.391	2.073
H8	0.000	-1.391	2.073
H9	0.000	-2.108	-0.588
H10	0.000	2.108	-0.588
H11	2.073	0.000	-0.318
H12	-2.073	0.000	-0.318
H13	-1.196	0.000	-1.926
H14	1.196	0.000	-1.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3827	2.3131	1.5633	2.4344	2.4344	1.0903	2.2437	3.3416	2.3101	2.6823	2.6823	3.4513	3.4513
C2	1.3827		1.5633	2.3131	2.4344	2.4344	2.2437	1.0903	2.3101	3.3416	2.6823	2.6823	3.4513	3.4513
C3	2.3131	1.5633		2.1020	1.6103	1.6103	3.3943	2.3823	1.0997	3.1737	2.3248	2.3248	2.2869	2.2869
C4	1.5633	2.3131	2.1020		1.6103	1.6103	2.3823	3.3943	3.1737	1.0997	2.3248	2.3248	2.2869	2.2869
C5	2.4344	2.4344	1.6103	1.6103		2.1874	3.3959	3.3959	2.3868	2.3868	1.1032	3.2075	2.5409	1.1054
C6	2.4344	2.4344	1.6103	1.6103	2.1874		3.3959	3.3959	2.3868	2.3868	3.2075	1.1032	1.1054	2.5409
H7	1.0903	2.2437	3.3943	2.3823	3.3959	3.3959		2.7810	4.3957	2.7563	3.4571	3.4571	4.3999	4.3999
H8	2.2437	1.0903	2.3823	3.3943	3.3959	3.3959	2.7810		2.7563	4.3957	3.4571	3.4571	4.3999	4.3999
H9	3.3416	2.3101	1.0997	3.1737	2.3868	2.3868	4.3957	2.7563		4.2163	2.9692	2.9692	2.7688	2.7688
H10	2.3101	3.3416	3.1737	1.0997	2.3868	2.3868	2.7563	4.3957	4.2163		2.9692	2.9692	2.7688	2.7688
H11	2.6823	2.6823	2.3248	2.3248	1.1032	3.2075	3.4571	3.4571	2.9692	2.9692		4.1468	3.6438	1.8314
H12	2.6823	2.6823	2.3248	2.3248	3.2075	1.1032	3.4571	3.4571	2.9692	2.9692	4.1468		1.8314	3.6438
H13	3.4513	3.4513	2.2869	2.2869	2.5409	1.1054	4.3999	4.3999	2.7688	2.7688	3.6438	1.8314		2.3930
H14	3.4513	3.4513	2.2869	2.2869	1.1054	2.5409	4.3999	4.3999	2.7688	2.7688	1.8314	3.6438	2.3930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.301	C1	C2	H8	129.886
C1	C4	C5	100.171	C1	C4	C6	100.171
C1	C4	H10	119.305	C2	C1	C4	103.301
C2	C1	H7	129.886	C2	C3	C5	100.171
C2	C3	C6	100.171	C2	C3	H9	119.305
C3	C2	H8	126.813	C3	C5	C4	81.487
C3	C5	H11	116.666	C3	C5	H14	113.419
C3	C6	C4	81.487	C3	C6	H12	116.666
C3	C6	H13	113.419	C4	C1	H7	126.813
C4	C5	H11	116.666	C4	C5	H14	113.419
C4	C6	H12	116.666	C4	C6	H13	113.419
C5	C3	C6	85.559	C5	C3	H9	122.331
C5	C4	C6	85.559	C5	C4	H10	122.331
C6	C3	H9	122.331	C6	C4	H10	122.331
H11	C5	H14	112.036	H12	C6	H13	112.036

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

using model chemistry: MP2/LANL2DZ

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

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

using model chemistry: MP2/LANL2DZ

States and conformations

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