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	-231.838666
Energy at 298.15K	-231.848235
HF Energy	-231.838666
Nuclear repulsion energy	229.839046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3176	7.27
2	A₁	3199	3082	5.19
3	A₁	3184	3067	24.36
4	A₁	3099	2985	32.92
5	A₁	1633	1573	0.25
6	A₁	1536	1479	1.11
7	A₁	1283	1236	5.59
8	A₁	1157	1114	2.01
9	A₁	1079	1039	0.03
10	A₁	1014	977	0.13
11	A₁	961	926	0.20
12	A₁	878	845	1.01
13	A₁	523	504	0.74
14	A₂	1259	1213	0.00
15	A₂	1130	1089	0.00
16	A₂	1097	1056	0.00
17	A₂	969	934	0.00
18	A₂	860	828	0.00
19	A₂	545	525	0.00
20	B₁	3179	3063	23.13
21	B₁	3089	2976	34.33
22	B₁	1507	1452	2.71
23	B₁	1244	1198	3.76
24	B₁	1008	971	6.06
25	B₁	840	809	7.65
26	B₁	732	705	57.00
27	B₁	474	457	9.36
28	B₂	3266	3146	2.75
29	B₂	3194	3077	49.29
30	B₂	1342	1293	22.53
31	B₂	1292	1244	0.27
32	B₂	1235	1190	13.13
33	B₂	1140	1098	3.22
34	B₂	929	895	0.00
35	B₂	849	818	8.10
36	B₂	749	721	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.688	1.177
C2	0.000	-0.688	1.177
C3	0.000	-1.002	-0.245
C4	0.000	1.002	-0.245
C5	1.066	0.000	-0.809
C6	-1.066	0.000	-0.809
H7	0.000	1.346	1.987
H8	0.000	-1.346	1.987
H9	0.000	-2.065	-0.498
H10	0.000	2.065	-0.498
H11	2.045	0.000	-0.327
H12	-2.045	0.000	-0.327
H13	-1.122	0.000	-1.900
H14	1.122	0.000	-1.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3750	2.2084	1.4563	2.3561	2.3561	1.0440	2.1890	3.2224	2.1688	2.6300	2.6300	3.3465	3.3465
C2	1.3750		1.4563	2.2084	2.3561	2.3561	2.1890	1.0440	2.1688	3.2224	2.6300	2.6300	3.3465	3.3465
C3	2.2084	1.4563		2.0046	1.5679	1.5679	3.2398	2.2583	1.0927	3.0781	2.2787	2.2787	2.2367	2.2367
C4	1.4563	2.2084	2.0046		1.5679	1.5679	2.2583	3.2398	3.0781	1.0927	2.2787	2.2787	2.2367	2.2367
C5	2.3561	2.3561	1.5679	1.5679		2.1317	3.2808	3.2808	2.3448	2.3448	1.0908	3.1476	2.4449	1.0929
C6	2.3561	2.3561	1.5679	1.5679	2.1317		3.2808	3.2808	2.3448	2.3448	3.1476	1.0908	1.0929	2.4449
H7	1.0440	2.1890	3.2398	2.2583	3.2808	3.2808		2.6920	4.2205	2.5871	3.3689	3.3689	4.2638	4.2638
H8	2.1890	1.0440	2.2583	3.2398	3.2808	3.2808	2.6920		2.5871	4.2205	3.3689	3.3689	4.2638	4.2638
H9	3.2224	2.1688	1.0927	3.0781	2.3448	2.3448	4.2205	2.5871		4.1306	2.9113	2.9113	2.7368	2.7368
H10	2.1688	3.2224	3.0781	1.0927	2.3448	2.3448	2.5871	4.2205	4.1306		2.9113	2.9113	2.7368	2.7368
H11	2.6300	2.6300	2.2787	2.2787	1.0908	3.1476	3.3689	3.3689	2.9113	2.9113		4.0895	3.5357	1.8234
H12	2.6300	2.6300	2.2787	2.2787	3.1476	1.0908	3.3689	3.3689	2.9113	2.9113	4.0895		1.8234	3.5357
H13	3.3465	3.3465	2.2367	2.2367	2.4449	1.0929	4.2638	4.2638	2.7368	2.7368	3.5357	1.8234		2.2439
H14	3.3465	3.3465	2.2367	2.2367	1.0929	2.4449	4.2638	4.2638	2.7368	2.7368	1.8234	3.5357	2.2439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.484	C1	C2	H8	129.104
C1	C4	C5	102.287	C1	C4	C6	102.287
C1	C4	H10	115.876	C2	C1	C4	102.484
C2	C1	H7	129.104	C2	C3	C5	102.287
C2	C3	C6	102.287	C2	C3	H9	115.876
C3	C2	H8	128.412	C3	C5	C4	79.474
C3	C5	H11	116.837	C3	C5	H14	113.199
C3	C6	C4	79.474	C3	C6	H12	116.837
C3	C6	H13	113.199	C4	C1	H7	128.412
C4	C5	H11	116.837	C4	C5	H14	113.199
C4	C6	H12	116.837	C4	C6	H13	113.199
C5	C3	C6	85.653	C5	C3	H9	122.589
C5	C4	C6	85.653	C5	C4	H10	122.589
C6	C3	H9	122.589	C6	C4	H10	122.589
H11	C5	H14	113.235	H12	C6	H13	113.235

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

using model chemistry: HSEh1PBE/3-21G

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	-0.134
2	C	-0.134
3	C	-0.409
4	C	-0.409
5	C	-0.280
6	C	-0.280
7	H	0.208
8	H	0.208
9	H	0.188
10	H	0.188
11	H	0.216
12	H	0.216
13	H	0.210
14	H	0.210

<r²>	121.081
(<r²>)^1/2	11.004

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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