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	-231.745883
Energy at 298.15K	-231.754696
Nuclear repulsion energy	221.059220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2933	1.65
2	A	3239	2933	148.05
3	A	3223	2918	0.00
4	A	3221	2917	0.00
5	A	3193	2892	0.00
6	A	3187	2886	192.78
7	A	3182	2881	133.98
8	A	3179	2879	0.02
9	A	1931	1748	0.00
10	A	1617	1464	0.00
11	A	1615	1463	10.27
12	A	1597	1446	1.10
13	A	1595	1444	0.00
14	A	1417	1283	0.00
15	A	1355	1227	6.84
16	A	1344	1217	12.86
17	A	1338	1211	0.00
18	A	1323	1198	1.43
19	A	1279	1158	0.00
20	A	1257	1138	0.00
21	A	1250	1132	0.00
22	A	1189	1077	4.01
23	A	1165	1055	0.00
24	A	1139	1031	0.00
25	A	1091	988	0.00
26	A	1005	910	1.40
27	A	937	849	0.00
28	A	885	801	0.07
29	A	880	797	0.24
30	A	865	784	0.00
31	A	815	738	0.00
32	A	717	649	0.00
33	A	448	406	0.00
34	A	439	397	5.70
35	A	238	216	0.00
36	A	146	132	11.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	0.798	0.000
H2	-1.964	1.248	0.882
H3	-1.965	1.248	-0.881
C4	-1.519	-0.798	-0.000
H5	-1.965	-1.248	-0.882
H6	-1.964	-1.248	0.882
C7	1.519	-0.798	0.000
H8	1.964	-1.248	0.882
H9	1.965	-1.248	-0.881
C10	-0.000	-0.649	-0.000
C11	0.000	0.649	-0.000
C12	1.519	0.798	0.000
H13	1.965	1.248	-0.881
H14	1.964	1.248	0.882

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	C12	H13	H14
C1		1.0855	1.0855	1.5963	2.2721	2.2720	3.4317	4.1347	4.1352	2.0976	1.5263	3.0378	3.6218	3.6209
H2	1.0855		1.7635	2.2720	3.0560	2.4956	4.1345	4.6538	4.9774	2.8691	2.2351	3.6209	4.3067	3.9280
H3	1.0855	1.7635		2.2721	2.4959	3.0558	4.1354	4.9777	4.6555	2.8695	2.2352	3.6216	3.9299	4.3065
C4	1.5963	2.2720	2.2721		1.0855	1.0855	3.0379	3.6212	3.6215	1.5263	2.0976	3.4317	4.1353	4.1346
H5	2.2721	3.0560	2.4959	1.0855		1.7635	3.6216	4.3067	3.9295	2.2351	2.8692	4.1351	4.6552	4.9773
H6	2.2720	2.4956	3.0558	1.0855	1.7635		3.6211	3.9285	4.3065	2.2352	2.8694	4.1348	4.9777	4.6541
C7	3.4317	4.1345	4.1354	3.0379	3.6216	3.6211		1.0855	1.0855	1.5263	2.0976	1.5963	2.2722	2.2720
H8	4.1347	4.6538	4.9777	3.6212	4.3067	3.9285	1.0855		1.7635	2.2352	2.8693	2.2721	3.0560	2.4956
H9	4.1352	4.9774	4.6555	3.6215	3.9295	4.3065	1.0855	1.7635		2.2351	2.8693	2.2721	2.4960	3.0560
C10	2.0976	2.8691	2.8695	1.5263	2.2351	2.2352	1.5263	2.2352	2.2351		1.2970	2.0976	2.8695	2.8692
C11	1.5263	2.2351	2.2352	2.0976	2.8692	2.8694	2.0976	2.8693	2.8693	1.2970		1.5262	2.2353	2.2350
C12	3.0378	3.6209	3.6216	3.4317	4.1351	4.1348	1.5963	2.2721	2.2721	2.0976	1.5262		1.0855	1.0855
H13	3.6218	4.3067	3.9299	4.1353	4.6552	4.9777	2.2722	3.0560	2.4960	2.8695	2.2353	1.0855		1.7635
H14	3.6209	3.9280	4.3065	4.1346	4.9773	4.6541	2.2720	2.4956	3.0560	2.8692	2.2350	1.0855	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	35.678	C1	C2	C6	65.527
C1	C4	C3	25.772	C1	C4	H13	60.347
C1	C4	H14	60.338	C1	C5	C6	67.162
C1	C5	H9	78.687	C1	C5	H10	55.463
C2	C1	C4	114.472	C2	C1	C5	127.438
C2	C3	C4	67.161	C2	C3	H11	66.763
C2	C3	H12	75.885	C2	C6	C5	90.007
C2	C6	H7	82.861	C2	C6	H8	89.990
C3	C2	C6	90.002	C3	C4	H13	68.723
C3	C4	H14	78.606	C4	C1	C5	25.773
C4	C3	H11	55.463	C4	C3	H12	66.729
C5	C6	H7	75.922	C5	C6	H8	90.019
C6	C5	H9	89.981	C6	C5	H10	66.766
H7	C6	H8	15.865	H9	C5	H10	28.476
H11	C3	H12	12.878	H13	C4	H14	24.624

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: HF/6-31G(2df,p)

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	-0.307
2	H	0.133
3	H	0.133
4	C	-0.307
5	H	0.133
6	H	0.133
7	C	-0.307
8	H	0.133
9	H	0.133
10	C	0.082
11	C	0.082
12	C	-0.307
13	H	0.133
14	H	0.133

<r²>	147.935
(<r²>)^1/2	12.163

All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)