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	-307.450742
Energy at 298.15K	-307.456045
HF Energy	-306.340311
Nuclear repulsion energy	312.894658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3243	3096
2	A_g	3220	3075
3	A_g	3207	3062
4	A_g	1650	1576
5	A_g	1569	1498
6	A_g	1396	1333
7	A_g	1337	1277
8	A_g	1203	1149
9	A_g	1122	1071
10	A_g	974	930
11	A_g	855	817
12	A_g	717	685
13	A_g	655	626
14	A_u	818	781
15	A_u	771	736
16	A_u	678	647
17	A_u	452	432
18	A_u	288	275
19	A_u	123	118
20	B_g	845	807
21	B_g	801	765
22	B_g	710	678
23	B_g	609	581
24	B_g	506	483
25	B_u	3243	3096
26	B_u	3221	3075
27	B_u	3208	3063
28	B_u	1640	1565
29	B_u	1538	1468
30	B_u	1356	1294
31	B_u	1281	1223
32	B_u	1142	1091
33	B_u	1058	1011
34	B_u	960	917
35	B_u	846	807
36	B_u	445	425

Atom	x (Å)	y (Å)
C1	1.349	1.097
C2	2.172	-0.158
C3	1.349	-1.247
C4	-1.349	-1.097
C5	-2.172	0.158
C6	-1.349	1.247
C7	0.034	0.732
C8	-0.034	-0.732
H9	1.769	2.102
H10	3.260	-0.171
H11	1.650	-2.292
H12	-1.769	-2.102
H13	-3.260	0.171
H14	-1.650	2.292

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5008	2.3438	3.4768	3.6437	2.7019	1.3640	2.2932	1.0899	2.2935	3.4021	4.4671	4.7012	3.2283
C2	1.5008		1.3649	3.6437	4.3555	3.7910	2.3157	2.2799	2.2963	1.0884	2.1967	4.3945	5.4423	4.5400
C3	2.3438	1.3649		2.7019	3.7910	3.6742	2.3762	1.4760	3.3758	2.1936	1.0874	3.2331	4.8224	4.6389
C4	3.4768	3.6437	2.7019		1.5008	2.3438	2.2932	1.3640	4.4671	4.7012	3.2283	1.0899	2.2935	3.4021
C5	3.6437	4.3555	3.7910	1.5008		1.3649	2.2799	2.3157	4.3945	5.4423	4.5400	2.2963	1.0884	2.1967
C6	2.7019	3.7910	3.6742	2.3438	1.3649		1.4760	2.3762	3.2331	4.8224	4.6389	3.3758	2.1936	1.0874
C7	1.3640	2.3157	2.3762	2.2932	2.2799	1.4760		1.4664	2.2104	3.3500	3.4288	3.3598	3.3422	2.2956
C8	2.2932	2.2799	1.4760	1.3640	2.3157	2.3762	1.4664		3.3598	3.3422	2.2956	2.2104	3.3500	3.4288
H9	1.0899	2.2963	3.3758	4.4671	4.3945	3.2331	2.2104	3.3598		2.7187	4.3960	5.4953	5.3875	3.4243
H10	2.2935	1.0884	2.1936	4.7012	5.4423	4.8224	3.3500	3.3422	2.7187		2.6632	5.3875	6.5296	5.4933
H11	3.4021	2.1967	1.0874	3.2283	4.5400	4.6389	3.4288	2.2956	4.3960	2.6632		3.4243	5.4933	5.6483
H12	4.4671	4.3945	3.2331	1.0899	2.2963	3.3758	3.3598	2.2104	5.4953	5.3875	3.4243		2.7187	4.3960
H13	4.7012	5.4423	4.8224	2.2935	1.0884	2.1936	3.3422	3.3500	5.3875	6.5296	5.4933	2.7187		2.6632
H14	3.2283	4.5400	4.6389	3.4021	2.1967	1.0874	2.2956	3.4288	3.4243	5.4933	5.6483	4.3960	2.6632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.652	C1	C2	H10	123.921
C1	C7	C6	144.097	C1	C7	C8	108.181
C2	C1	C7	107.770	C2	C1	H9	124.061
C2	C3	C8	106.674	C2	C3	H11	126.840
C3	C2	H10	126.427	C3	C8	C4	144.097
C3	C8	C7	107.722	C4	C5	C6	109.652
C4	C5	H13	123.921	C4	C8	C7	108.181
C5	C4	C8	107.770	C5	C4	H12	124.061
C5	C6	C7	106.674	C5	C6	H14	126.840
C6	C5	H13	126.427	C6	C7	C8	107.722
C7	C1	H9	128.169	C7	C6	H14	126.486
C8	C3	H11	126.486	C8	C4	H12	128.169

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP4/6-31G*

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

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)