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	-233.049798
Energy at 298.15K	-233.059080
Nuclear repulsion energy	229.887715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3142	13.55
2	A₁	3063	3019	10.50
3	A₁	3060	3017	40.24
4	A₁	2992	2949	44.56
5	A₁	1592	1569	1.01
6	A₁	1488	1467	0.07
7	A₁	1244	1226	1.81
8	A₁	1119	1103	1.27
9	A₁	1040	1025	0.14
10	A₁	979	965	0.07
11	A₁	942	929	0.00
12	A₁	830	818	1.12
13	A₁	515	507	0.51
14	A₂	1191	1174	0.00
15	A₂	1080	1065	0.00
16	A₂	1041	1026	0.00
17	A₂	854	842	0.00
18	A₂	835	823	0.00
19	A₂	522	515	0.00
20	B₁	3056	3013	38.23
21	B₁	2982	2939	57.72
22	B₁	1454	1434	0.33
23	B₁	1203	1186	1.79
24	B₁	985	971	2.37
25	B₁	816	804	2.56
26	B₁	658	648	37.26
27	B₁	435	428	6.73
28	B₂	3161	3116	7.84
29	B₂	3062	3018	88.94
30	B₂	1304	1285	12.45
31	B₂	1223	1205	0.99
32	B₂	1196	1179	8.63
33	B₂	1081	1066	3.68
34	B₂	899	886	0.25
35	B₂	839	827	6.35
36	B₂	714	704	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	1.218
C2	0.000	-0.674	1.218
C3	0.000	-1.023	-0.281
C4	0.000	1.023	-0.281
C5	1.067	0.000	-0.810
C6	-1.067	0.000	-0.810
H7	0.000	1.381	2.050
H8	0.000	-1.381	2.050
H9	0.000	-2.083	-0.577
H10	0.000	2.083	-0.577
H11	2.057	0.000	-0.323
H12	-2.057	0.000	-0.323
H13	-1.166	0.000	-1.911
H14	1.166	0.000	-1.911

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3487	2.2642	1.5382	2.3884	2.3884	1.0916	2.2172	3.2903	2.2819	2.6570	2.6570	3.4064	3.4064
C2	1.3487		1.5382	2.2642	2.3884	2.3884	2.2172	1.0916	2.2819	3.2903	2.6570	2.6570	3.4064	3.4064
C3	2.2642	1.5382		2.0467	1.5703	1.5703	3.3482	2.3576	1.1007	3.1208	2.2977	2.2977	2.2506	2.2506
C4	1.5382	2.2642	2.0467		1.5703	1.5703	2.3576	3.3482	3.1208	1.1007	2.2977	2.2977	2.2506	2.2506
C5	2.3884	2.3884	1.5703	1.5703		2.1336	3.3502	3.3502	2.3520	2.3520	1.1032	3.1613	2.4893	1.1056
C6	2.3884	2.3884	1.5703	1.5703	2.1336		3.3502	3.3502	2.3520	2.3520	3.1613	1.1032	1.1056	2.4893
H7	1.0916	2.2172	3.3482	2.3576	3.3502	3.3502		2.7613	4.3475	2.7196	3.4305	3.4305	4.3538	4.3538
H8	2.2172	1.0916	2.3576	3.3482	3.3502	3.3502	2.7613		2.7196	4.3475	3.4305	3.4305	4.3538	4.3538
H9	3.2903	2.2819	1.1007	3.1208	2.3520	2.3520	4.3475	2.7196		4.1665	2.9385	2.9385	2.7346	2.7346
H10	2.2819	3.2903	3.1208	1.1007	2.3520	2.3520	2.7196	4.3475	4.1665		2.9385	2.9385	2.7346	2.7346
H11	2.6570	2.6570	2.2977	2.2977	1.1032	3.1613	3.4305	3.4305	2.9385	2.9385		4.1136	3.5926	1.8209
H12	2.6570	2.6570	2.2977	2.2977	3.1613	1.1032	3.4305	3.4305	2.9385	2.9385	4.1136		1.8209	3.5926
H13	3.4064	3.4064	2.2506	2.2506	2.4893	1.1056	4.3538	4.3538	2.7346	2.7346	3.5926	1.8209		2.3315
H14	3.4064	3.4064	2.2506	2.2506	1.1056	2.4893	4.3538	4.3538	2.7346	2.7346	1.8209	3.5926	2.3315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.114	C1	C2	H8	130.320
C1	C4	C5	100.403	C1	C4	C6	100.403
C1	C4	H10	118.762	C2	C1	C4	103.114
C2	C1	H7	130.320	C2	C3	C5	100.403
C2	C3	C6	100.403	C2	C3	H9	118.762
C3	C2	H8	126.566	C3	C5	C4	81.342
C3	C5	H11	117.443	C3	C5	H14	113.371
C3	C6	C4	81.342	C3	C6	H12	117.443
C3	C6	H13	113.371	C4	C1	H7	126.566
C4	C5	H11	117.443	C4	C5	H14	113.371
C4	C6	H12	117.443	C4	C6	H13	113.371
C5	C3	C6	85.589	C5	C3	H9	122.453
C5	C4	C6	85.589	C5	C4	H10	122.453
C6	C3	H9	122.453	C6	C4	H10	122.453
H11	C5	H14	111.048	H12	C6	H13	111.048

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

using model chemistry: PBEPBE/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	-0.103
2	C	-0.103
3	C	-0.177
4	C	-0.177
5	C	-0.272
6	C	-0.272
7	H	0.135
8	H	0.135
9	H	0.124
10	H	0.124
11	H	0.149
12	H	0.149
13	H	0.143
14	H	0.143

<r²>	121.106
(<r²>)^1/2	11.005

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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