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	-233.300644
Energy at 298.15K	-233.310103
Nuclear repulsion energy	230.843606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3142	8.62
2	A₁	3129	3019	51.31
3	A₁	3128	3019	1.26
4	A₁	3054	2947	38.08
5	A₁	1638	1580	1.78
6	A₁	1480	1428	0.32
7	A₁	1268	1224	2.41
8	A₁	1137	1097	1.45
9	A₁	1051	1014	0.14
10	A₁	997	963	0.20
11	A₁	962	929	0.00
12	A₁	853	823	1.55
13	A₁	520	502	0.53
14	A₂	1210	1168	0.00
15	A₂	1107	1069	0.00
16	A₂	1052	1015	0.00
17	A₂	913	881	0.00
18	A₂	855	825	0.00
19	A₂	534	516	0.00
20	B₁	3124	3014	28.33
21	B₁	3045	2939	61.84
22	B₁	1445	1395	1.35
23	B₁	1230	1187	1.94
24	B₁	989	955	2.78
25	B₁	834	805	3.14
26	B₁	687	663	40.40
27	B₁	448	432	6.72
28	B₂	3228	3115	4.51
29	B₂	3126	3016	82.78
30	B₂	1325	1279	13.49
31	B₂	1240	1196	1.80
32	B₂	1221	1178	8.26
33	B₂	1096	1057	3.04
34	B₂	915	883	0.48
35	B₂	857	827	7.89
36	B₂	734	709	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.212
C2	0.000	-0.671	1.212
C3	0.000	-1.020	-0.281
C4	0.000	1.020	-0.281
C5	1.062	0.000	-0.806
C6	-1.062	0.000	-0.806
H7	0.000	1.372	2.046
H8	0.000	-1.372	2.046
H9	0.000	-2.077	-0.575
H10	0.000	2.077	-0.575
H11	2.050	0.000	-0.321
H12	-2.050	0.000	-0.321
H13	-1.160	0.000	-1.904
H14	1.160	0.000	-1.904

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3414	2.2549	1.5328	2.3766	2.3766	1.0894	2.2062	3.2777	2.2739	2.6462	2.6462	3.3916	3.3916
C2	1.3414		1.5328	2.2549	2.3766	2.3766	2.2062	1.0894	2.2739	3.2777	2.6462	2.6462	3.3916	3.3916
C3	2.2549	1.5328		2.0390	1.5628	1.5628	3.3362	2.3527	1.0979	3.1108	2.2898	2.2898	2.2404	2.2404
C4	1.5328	2.2549	2.0390		1.5628	1.5628	2.3527	3.3362	3.1108	1.0979	2.2898	2.2898	2.2404	2.2404
C5	2.3766	2.3766	1.5628	1.5628		2.1235	3.3376	3.3376	2.3444	2.3444	1.1006	3.1492	2.4781	1.1024
C6	2.3766	2.3766	1.5628	1.5628	2.1235		3.3376	3.3376	2.3444	2.3444	3.1492	1.1006	1.1024	2.4781
H7	1.0894	2.2062	3.3362	2.3527	3.3376	3.3376		2.7440	4.3317	2.7134	3.4184	3.4184	4.3387	4.3387
H8	2.2062	1.0894	2.3527	3.3362	3.3376	3.3376	2.7440		2.7134	4.3317	3.4184	3.4184	4.3387	4.3387
H9	3.2777	2.2739	1.0979	3.1108	2.3444	2.3444	4.3317	2.7134		4.1547	2.9295	2.9295	2.7253	2.7253
H10	2.2739	3.2777	3.1108	1.0979	2.3444	2.3444	2.7134	4.3317	4.1547		2.9295	2.9295	2.7253	2.7253
H11	2.6462	2.6462	2.2898	2.2898	1.1006	3.1492	3.4184	3.4184	2.9295	2.9295		4.0999	3.5788	1.8159
H12	2.6462	2.6462	2.2898	2.2898	3.1492	1.1006	3.4184	3.4184	2.9295	2.9295	4.0999		1.8159	3.5788
H13	3.3916	3.3916	2.2404	2.2404	2.4781	1.1024	4.3387	4.3387	2.7253	2.7253	3.5788	1.8159		2.3197
H14	3.3916	3.3916	2.2404	2.2404	1.1024	2.4781	4.3387	4.3387	2.7253	2.7253	1.8159	3.5788	2.3197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.155	C1	C2	H8	130.075
C1	C4	C5	100.295	C1	C4	C6	100.295
C1	C4	H10	118.687	C2	C1	C4	103.155
C2	C1	H7	130.075	C2	C3	C5	100.295
C2	C3	C6	100.295	C2	C3	H9	118.687
C3	C2	H8	126.770	C3	C5	C4	81.438
C3	C5	H11	117.516	C3	C5	H14	113.272
C3	C6	C4	81.438	C3	C6	H12	117.516
C3	C6	H13	113.272	C4	C1	H7	126.770
C4	C5	H11	117.516	C4	C5	H14	113.272
C4	C6	H12	117.516	C4	C6	H13	113.272
C5	C3	C6	85.589	C5	C3	H9	122.585
C5	C4	C6	85.589	C5	C4	H10	122.585
C6	C3	H9	122.585	C6	C4	H10	122.585
H11	C5	H14	111.023	H12	C6	H13	111.023

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

using model chemistry: B3PW91/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	0.008
2	C	0.008
3	C	-0.103
4	C	-0.103
5	C	0.070
6	C	0.070
7	H	-0.006
8	H	-0.006
9	H	-0.021
10	H	-0.021
11	H	0.025
12	H	0.025
13	H	0.027
14	H	0.027

<r²>	120.488
(<r²>)^1/2	10.977

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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