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	-233.264335
Energy at 298.15K	-233.273814
Nuclear repulsion energy	232.021818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3127	11.26
2	A₁	3150	3007	13.02
3	A₁	3148	3006	37.67
4	A₁	3076	2937	39.25
5	A₁	1664	1588	1.17
6	A₁	1513	1445	0.16
7	A₁	1288	1229	2.05
8	A₁	1151	1099	1.07
9	A₁	1064	1016	0.20
10	A₁	1011	965	0.01
11	A₁	975	931	0.00
12	A₁	854	815	1.38
13	A₁	517	494	0.43
14	A₂	1231	1175	0.00
15	A₂	1125	1074	0.00
16	A₂	1073	1024	0.00
17	A₂	915	874	0.00
18	A₂	873	833	0.00
19	A₂	536	512	0.00
20	B₁	3144	3002	33.25
21	B₁	3067	2928	56.41
22	B₁	1480	1413	0.49
23	B₁	1249	1193	1.60
24	B₁	1005	959	2.86
25	B₁	849	811	2.46
26	B₁	691	660	39.66
27	B₁	447	427	5.76
28	B₂	3248	3101	5.47
29	B₂	3148	3005	82.98
30	B₂	1347	1287	13.19
31	B₂	1261	1204	1.48
32	B₂	1242	1185	8.18
33	B₂	1112	1062	3.67
34	B₂	931	889	0.24
35	B₂	872	833	7.10
36	B₂	737	704	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	1.207
C2	0.000	-0.667	1.207
C3	0.000	-1.014	-0.279
C4	0.000	1.014	-0.279
C5	1.057	0.000	-0.802
C6	-1.057	0.000	-0.802
H7	0.000	1.365	2.033
H8	0.000	-1.365	2.033
H9	0.000	-2.064	-0.573
H10	0.000	2.064	-0.573
H11	2.037	0.000	-0.321
H12	-2.037	0.000	-0.321
H13	-1.153	0.000	-1.893
H14	1.153	0.000	-1.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3348	2.2447	1.5268	2.3667	2.3667	1.0814	2.1942	3.2604	2.2628	2.6325	2.6325	3.3743	3.3743
C2	1.3348		1.5268	2.2447	2.3667	2.3667	2.1942	1.0814	2.2628	3.2604	2.6325	2.6325	3.3743	3.3743
C3	2.2447	1.5268		2.0286	1.5552	1.5552	3.3185	2.3394	1.0898	3.0921	2.2759	2.2759	2.2273	2.2273
C4	1.5268	2.2447	2.0286		1.5552	1.5552	2.3394	3.3185	3.0921	1.0898	2.2759	2.2759	2.2273	2.2273
C5	2.3667	2.3667	1.5552	1.5552		2.1132	3.3201	3.3201	2.3299	2.3299	1.0923	3.1308	2.4637	1.0946
C6	2.3667	2.3667	1.5552	1.5552	2.1132		3.3201	3.3201	2.3299	2.3299	3.1308	1.0923	1.0946	2.4637
H7	1.0814	2.1942	3.3185	2.3394	3.3201	3.3201		2.7307	4.3074	2.6986	3.3994	3.3994	4.3138	4.3138
H8	2.1942	1.0814	2.3394	3.3185	3.3201	3.3201	2.7307		2.6986	4.3074	3.3994	3.3994	4.3138	4.3138
H9	3.2604	2.2628	1.0898	3.0921	2.3299	2.3299	4.3074	2.6986		4.1276	2.9107	2.9107	2.7073	2.7073
H10	2.2628	3.2604	3.0921	1.0898	2.3299	2.3299	2.6986	4.3074	4.1276		2.9107	2.9107	2.7073	2.7073
H11	2.6325	2.6325	2.2759	2.2759	1.0923	3.1308	3.3994	3.3994	2.9107	2.9107		4.0739	3.5560	1.8037
H12	2.6325	2.6325	2.2759	2.2759	3.1308	1.0923	3.3994	3.3994	2.9107	2.9107	4.0739		1.8037	3.5560
H13	3.3743	3.3743	2.2273	2.2273	2.4637	1.0946	4.3138	4.3138	2.7073	2.7073	3.5560	1.8037		2.3054
H14	3.3743	3.3743	2.2273	2.2273	1.0946	2.4637	4.3138	4.3138	2.7073	2.7073	1.8037	3.5560	2.3054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.134	C1	C2	H8	130.197
C1	C4	C5	100.330	C1	C4	C6	100.330
C1	C4	H10	118.769	C2	C1	C4	103.134
C2	C1	H7	130.197	C2	C3	C5	100.330
C2	C3	C6	100.330	C2	C3	H9	118.769
C3	C2	H8	126.670	C3	C5	C4	81.414
C3	C5	H11	117.479	C3	C5	H14	113.245
C3	C6	C4	81.414	C3	C6	H12	117.479
C3	C6	H13	113.245	C4	C1	H7	126.670
C4	C5	H11	117.479	C4	C5	H14	113.245
C4	C6	H12	117.479	C4	C6	H13	113.245
C5	C3	C6	85.589	C5	C3	H9	122.509
C5	C4	C6	85.589	C5	C4	H10	122.509
C6	C3	H9	122.509	C6	C4	H10	122.509
H11	C5	H14	111.130	H12	C6	H13	111.130

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

using model chemistry: B1B95/6-31G**

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	-0.073
2	C	-0.073
3	C	-0.170
4	C	-0.170
5	C	-0.184
6	C	-0.184
7	H	0.106
8	H	0.106
9	H	0.094
10	H	0.094
11	H	0.115
12	H	0.115
13	H	0.112
14	H	0.112

<r²>	119.179
(<r²>)^1/2	10.917

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

using model chemistry: B1B95/6-31G**

States and conformations

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