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	-233.079691
Energy at 298.15K	-233.087879
Nuclear repulsion energy	219.454371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2973	2952	0.00
2	A_g	1696	1685	0.00
3	A_g	1423	1413	0.00
4	A_g	1150	1143	0.00
5	A_g	852	847	0.00
6	A_g	659	654	0.00
7	A_u	3006	2986	0.00
8	A_u	1102	1094	0.00
9	A_u	960	954	0.00
10	A_u	210	209	0.00
11	B_1g	2965	2944	0.00
12	B_1g	1407	1398	0.00
13	B_1g	1243	1234	0.00
14	B_1g	1112	1104	0.00
15	B_1g	781	776	0.00
16	B_1u	3020	2999	96.10
17	B_1u	1046	1039	1.43
18	B_1u	789	784	0.00
19	B_1u	78	77	12.62
20	B_2g	3021	3000	0.00
21	B_2g	1014	1007	0.00
22	B_2g	718	713	0.00
23	B_2u	2967	2947	99.59
24	B_2u	1411	1401	0.44
25	B_2u	1172	1164	16.94
26	B_2u	881	875	0.35
27	B_2u	398	395	7.24
28	B_3g	3008	2987	0.00
29	B_3g	1126	1118	0.00
30	B_3g	1013	1006	0.00
31	B_3g	393	390	0.00
32	B_3u	2967	2947	177.24
33	B_3u	1424	1415	1.37
34	B_3u	1236	1227	0.06
35	B_3u	1144	1136	0.34
36	B_3u	796	790	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	0.000	-0.662	0.000
C3	1.524	-0.803	0.000
C4	1.524	0.803	0.000
C5	-1.524	0.803	0.000
C6	-1.524	-0.803	0.000
H7	-1.979	-1.255	0.894
H8	-1.979	-1.255	-0.894
H9	-1.979	1.255	0.894
H10	-1.979	1.255	-0.894
H11	1.979	-1.255	0.894
H12	1.979	-1.255	-0.894
H13	1.979	1.255	0.894
H14	1.979	1.255	-0.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3247	2.1137	1.5301	1.5301	2.1137	2.8967	2.8967	2.2507	2.2507	2.8967	2.8967	2.2507	2.2507
C2	1.3247		1.5301	2.1137	2.1137	1.5301	2.2507	2.2507	2.8967	2.8967	2.2507	2.2507	2.8967	2.8967
C3	2.1137	1.5301		1.6054	3.4444	3.0474	3.6429	3.6429	4.1593	4.1593	1.1003	1.1003	2.2891	2.2891
C4	1.5301	2.1137	1.6054		3.0474	3.4444	4.1593	4.1593	3.6429	3.6429	2.2891	2.2891	1.1003	1.1003
C5	1.5301	2.1137	3.4444	3.0474		1.6054	2.2891	2.2891	1.1003	1.1003	4.1593	4.1593	3.6429	3.6429
C6	2.1137	1.5301	3.0474	3.4444	1.6054		1.1003	1.1003	2.2891	2.2891	3.6429	3.6429	4.1593	4.1593
H7	2.8967	2.2507	3.6429	4.1593	2.2891	1.1003		1.7879	2.5099	3.0816	3.9575	4.3426	4.6863	5.0158
H8	2.8967	2.2507	3.6429	4.1593	2.2891	1.1003	1.7879		3.0816	2.5099	4.3426	3.9575	5.0158	4.6863
H9	2.2507	2.8967	4.1593	3.6429	1.1003	2.2891	2.5099	3.0816		1.7879	4.6863	5.0158	3.9575	4.3426
H10	2.2507	2.8967	4.1593	3.6429	1.1003	2.2891	3.0816	2.5099	1.7879		5.0158	4.6863	4.3426	3.9575
H11	2.8967	2.2507	1.1003	2.2891	4.1593	3.6429	3.9575	4.3426	4.6863	5.0158		1.7879	2.5099	3.0816
H12	2.8967	2.2507	1.1003	2.2891	4.1593	3.6429	4.3426	3.9575	5.0158	4.6863	1.7879		3.0816	2.5099
H13	2.2507	2.8967	2.2891	1.1003	3.6429	4.1593	4.6863	5.0158	3.9575	4.3426	2.5099	3.0816		1.7879
H14	2.2507	2.8967	2.2891	1.1003	3.6429	4.1593	5.0158	4.6863	4.3426	3.9575	3.0816	2.5099	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.262	C1	C2	C6	95.262
C1	C4	C3	84.738	C1	C4	H13	116.714
C1	C4	H14	116.714	C1	C5	C6	84.738
C1	C5	H9	116.714	C1	C5	H10	116.714
C2	C1	C4	95.262	C2	C1	C5	95.262
C2	C3	C4	84.738	C2	C3	H11	116.714
C2	C3	H12	116.714	C2	C6	C5	84.738
C2	C6	H7	116.714	C2	C6	H8	116.714
C3	C2	C6	169.475	C3	C4	H13	114.268
C3	C4	H14	114.268	C4	C1	C5	169.475
C4	C3	H11	114.268	C4	C3	H12	114.268
C5	C6	H7	114.268	C5	C6	H8	114.268
C6	C5	H9	114.268	C6	C5	H10	114.268
H7	C6	H8	108.666	H9	C5	H10	108.666
H11	C3	H12	108.666	H13	C4	H14	108.666

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.033
2	C	-0.033
3	C	-0.142
4	C	-0.142
5	C	-0.142
6	C	-0.142
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079
13	H	0.079
14	H	0.079

<r²>	149.727
(<r²>)^1/2	12.236

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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