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	-307.972245
Energy at 298.15K	-307.977673
HF Energy	-307.972245
Nuclear repulsion energy	312.950302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3133	0.00
2	A_g	3164	3112	0.00
3	A_g	3146	3094	0.00
4	A_g	1608	1581	0.00
5	A_g	1506	1481	0.00
6	A_g	1365	1343	0.00
7	A_g	1286	1265	0.00
8	A_g	1168	1149	0.00
9	A_g	1083	1066	0.00
10	A_g	944	928	0.00
11	A_g	836	822	0.00
12	A_g	681	670	0.00
13	A_g	637	626	0.00
14	A_u	876	862	7.87
15	A_u	832	818	7.54
16	A_u	690	678	77.10
17	A_u	493	485	7.96
18	A_u	290	285	0.85
19	A_u	149	147	4.20
20	B_g	887	872	0.00
21	B_g	862	847	0.00
22	B_g	765	752	0.00
23	B_g	643	633	0.00
24	B_g	536	528	0.00
25	B_u	3185	3133	30.37
26	B_u	3165	3113	15.76
27	B_u	3147	3095	19.53
28	B_u	1612	1585	63.83
29	B_u	1505	1480	13.10
30	B_u	1313	1291	19.94
31	B_u	1243	1222	16.99
32	B_u	1110	1091	41.80
33	B_u	1037	1020	2.69
34	B_u	941	926	13.67
35	B_u	820	807	7.67
36	B_u	434	427	3.51

Atom	x (Å)	y (Å)
C1	1.352	1.097
C2	2.179	-0.160
C3	1.352	-1.244
C4	-1.352	-1.097
C5	-2.179	0.160
C6	-1.352	1.244
C7	0.039	0.734
C8	-0.039	-0.734
H9	1.779	2.104
H10	3.271	-0.169
H11	1.650	-2.293
H12	-1.779	-2.104
H13	-3.271	0.169
H14	-1.650	2.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5046	2.3411	3.4827	3.6530	2.7082	1.3622	2.3000	1.0936	2.2992	3.4038	4.4780	4.7155	3.2314
C2	1.5046		1.3629	3.6530	4.3688	3.7994	2.3187	2.2908	2.2994	1.0926	2.1980	4.4091	5.4596	4.5470
C3	2.3411	1.3629		2.7082	3.7994	3.6742	2.3740	1.4816	3.3751	2.1995	1.0911	3.2469	4.8343	4.6393
C4	3.4827	3.6530	2.7082		1.5046	2.3411	2.3000	1.3622	4.4780	4.7155	3.2314	1.0936	2.2992	3.4038
C5	3.6530	4.3688	3.7994	1.5046		1.3629	2.2908	2.3187	4.4091	5.4596	4.5470	2.2994	1.0926	2.1980
C6	2.7082	3.7994	3.6742	2.3411	1.3629		1.4816	2.3740	3.2469	4.8343	4.6393	3.3751	2.1995	1.0911
C7	1.3622	2.3187	2.3740	2.3000	2.2908	1.4816		1.4704	2.2143	3.3558	3.4293	3.3707	3.3582	2.2987
C8	2.3000	2.2908	1.4816	1.3622	2.3187	2.3740	1.4704		3.3707	3.3582	2.2987	2.2143	3.3558	3.4293
H9	1.0936	2.2994	3.3751	4.4780	4.4091	3.2469	2.2143	3.3707		2.7196	4.3997	5.5106	5.4079	3.4336
H10	2.2992	1.0926	2.1995	4.7155	5.4596	4.8343	3.3558	3.3582	2.7196		2.6724	5.4079	6.5510	5.5027
H11	3.4038	2.1980	1.0911	3.2314	4.5470	4.6393	3.4293	2.2987	4.3997	2.6724		3.4336	5.5027	5.6504
H12	4.4780	4.4091	3.2469	1.0936	2.2994	3.3751	3.3707	2.2143	5.5106	5.4079	3.4336		2.7196	4.3997
H13	4.7155	5.4596	4.8343	2.2992	1.0926	2.1995	3.3582	3.3558	5.4079	6.5510	5.5027	2.7196		2.6724
H14	3.2314	4.5470	4.6393	3.4038	2.1980	1.0911	2.2987	3.4293	3.4336	5.5027	5.6504	4.3997	2.6724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.354	C1	C2	H10	123.794
C1	C7	C6	144.421	C1	C7	C8	108.517
C2	C1	C7	107.855	C2	C1	H9	123.728
C2	C3	C8	107.212	C2	C3	H11	126.837
C3	C2	H10	126.851	C3	C8	C4	144.421
C3	C8	C7	107.061	C4	C5	C6	109.354
C4	C5	H13	123.794	C4	C8	C7	108.517
C5	C4	C8	107.855	C5	C4	H12	123.728
C5	C6	C7	107.212	C5	C6	H14	126.837
C6	C5	H13	126.851	C6	C7	C8	107.061
C7	C1	H9	128.418	C7	C6	H14	125.950
C8	C3	H11	125.950	C8	C4	H12	128.418

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: PBEPBEultrafine/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

Number	Element	Mulliken
1	C	-0.194
2	C	-0.191
3	C	-0.130
4	C	-0.194
5	C	-0.191
6	C	-0.130
7	C	0.084
8	C	0.084
9	H	0.147
10	H	0.141
11	H	0.143
12	H	0.147
13	H	0.141
14	H	0.143

	x	y	z
x	17.836	0.828	0.000
y	0.828	12.260	0.000
z	0.000	0.000	4.084

<r²>	219.653
(<r²>)^1/2	14.821

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)