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	-305.321035
Energy at 298.15K	-305.326359
HF Energy	-304.617963
Nuclear repulsion energy	310.375259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3107	0.00
2	A_g	3243	3085	0.00
3	A_g	3233	3075	0.00
4	A_g	1603	1525	0.00
5	A_g	1520	1446	0.00
6	A_g	1371	1304	0.00
7	A_g	1303	1239	0.00
8	A_g	1172	1115	0.00
9	A_g	1150	1094	0.00
10	A_g	899	855	0.00
11	A_g	833	793	0.00
12	A_g	748	712	0.00
13	A_g	646	614	0.00
14	A_u	853	811	7.74
15	A_u	790	752	32.06
16	A_u	686	652	110.23
17	A_u	483	460	2.36
18	A_u	290	276	2.62
19	A_u	96	91	7.63
20	B_g	869	827	0.00
21	B_g	816	776	0.00
22	B_g	707	673	0.00
23	B_g	610	580	0.00
24	B_g	530	504	0.00
25	B_u	3266	3107	23.28
26	B_u	3243	3085	9.19
27	B_u	3234	3076	6.78
28	B_u	1596	1518	10.81
29	B_u	1490	1417	4.92
30	B_u	1365	1298	12.42
31	B_u	1291	1228	11.34
32	B_u	1155	1099	20.00
33	B_u	1030	980	15.45
34	B_u	896	852	0.97
35	B_u	877	834	5.32
36	B_u	437	416	3.36

Atom	x (Å)	y (Å)
C1	1.361	1.111
C2	2.192	-0.173
C3	1.361	-1.260
C4	-1.361	-1.111
C5	-2.192	0.173
C6	-1.361	1.260
C7	0.046	0.745
C8	-0.046	-0.745
H9	1.788	2.108
H10	3.276	-0.186
H11	1.656	-2.302
H12	-1.788	-2.108
H13	-3.276	0.186
H14	-1.656	2.302

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5290	2.3707	3.5125	3.6745	2.7252	1.3644	2.3286	1.0849	2.3126	3.4251	4.5021	4.7277	3.2431
C2	1.5290		1.3691	3.6745	4.3980	3.8308	2.3343	2.3103	2.3159	1.0836	2.1959	4.4255	5.4797	4.5749
C3	2.3707	1.3691		2.7252	3.8308	3.7090	2.3979	1.4978	3.3949	2.1961	1.0827	3.2604	4.8565	4.6676
C4	3.5125	3.6745	2.7252		1.5290	2.3707	2.3286	1.3644	4.5021	4.7277	3.2431	1.0849	2.3126	3.4251
C5	3.6745	4.3980	3.8308	1.5290		1.3691	2.3103	2.3343	4.4255	5.4797	4.5749	2.3159	1.0836	2.1959
C6	2.7252	3.8308	3.7090	2.3707	1.3691		1.4978	2.3979	3.2604	4.8565	4.6676	3.3949	2.1961	1.0827
C7	1.3644	2.3343	2.3979	2.3286	2.3103	1.4978		1.4935	2.2113	3.3613	3.4463	3.3915	3.3686	2.3062
C8	2.3286	2.3103	1.4978	1.3644	2.3343	2.3979	1.4935		3.3915	3.3686	2.3062	2.2113	3.3613	3.4463
H9	1.0849	2.3159	3.3949	4.5021	4.4255	3.2604	2.2113	3.3915		2.7338	4.4116	5.5276	5.4161	3.4490
H10	2.3126	1.0836	2.1961	4.7277	5.4797	4.8565	3.3613	3.3686	2.7338		2.6651	5.4161	6.5621	5.5234
H11	3.4251	2.1959	1.0827	3.2431	4.5749	4.6676	3.4463	2.3062	4.4116	2.6651		3.4490	5.5234	5.6711
H12	4.5021	4.4255	3.2604	1.0849	2.3159	3.3949	3.3915	2.2113	5.5276	5.4161	3.4490		2.7338	4.4116
H13	4.7277	5.4797	4.8565	2.3126	1.0836	2.1961	3.3686	3.3613	5.4161	6.5621	5.5234	2.7338		2.6651
H14	3.2431	4.5749	4.6676	3.4251	2.1959	1.0827	2.3062	3.4463	3.4490	5.5234	5.6711	4.4116	2.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.645	C1	C2	H10	123.642
C1	C7	C6	144.371	C1	C7	C8	109.053
C2	C1	C7	107.426	C2	C1	H9	123.860
C2	C3	C8	107.300	C2	C3	H11	126.773
C3	C2	H10	126.713	C3	C8	C4	144.371
C3	C8	C7	106.576	C4	C5	C6	109.645
C4	C5	H13	123.642	C4	C8	C7	109.053
C5	C4	C8	107.426	C5	C4	H12	123.860
C5	C6	C7	107.300	C5	C6	H14	126.773
C6	C5	H13	126.713	C6	C7	C8	106.576
C7	C1	H9	128.714	C7	C6	H14	125.927
C8	C3	H11	125.927	C8	C4	H12	128.714

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/3-21G*

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

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)