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	-306.607015
Energy at 298.15K	-306.612503
HF Energy	-306.607015
Nuclear repulsion energy	315.296907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3139	0.00
2	A_g	3166	3119	0.00
3	A_g	3147	3099	0.00
4	A_g	1622	1598	0.00
5	A_g	1510	1487	0.00
6	A_g	1383	1362	0.00
7	A_g	1289	1270	0.00
8	A_g	1159	1142	0.00
9	A_g	1064	1048	0.00
10	A_g	955	941	0.00
11	A_g	849	837	0.00
12	A_g	684	674	0.00
13	A_g	643	633	0.00
14	A_u	892	878	7.05
15	A_u	844	831	11.24
16	A_u	688	677	116.38
17	A_u	494	486	14.31
18	A_u	288	284	1.46
19	A_u	142	140	6.46
20	B_g	894	880	0.00
21	B_g	880	866	0.00
22	B_g	764	752	0.00
23	B_g	649	639	0.00
24	B_g	541	533	0.00
25	B_u	3187	3139	9.02
26	B_u	3167	3120	3.53
27	B_u	3147	3100	9.35
28	B_u	1635	1610	94.89
29	B_u	1520	1498	17.88
30	B_u	1301	1282	27.53
31	B_u	1233	1214	20.07
32	B_u	1117	1100	42.28
33	B_u	1037	1021	6.37
34	B_u	953	939	23.33
35	B_u	823	810	7.01
36	B_u	436	430	4.40

Atom	x (Å)	y (Å)
C1	1.340	1.092
C2	2.160	-0.151
C3	1.340	-1.229
C4	-1.340	-1.092
C5	-2.160	0.151
C6	-1.340	1.229
C7	0.037	0.727
C8	-0.037	-0.727
H9	1.763	2.101
H10	3.253	-0.160
H11	1.642	-2.279
H12	-1.763	-2.101
H13	-3.253	0.160
H14	-1.642	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4886	2.3211	3.4575	3.6247	2.6845	1.3533	2.2813	1.0942	2.2860	3.3840	4.4525	4.6871	3.2097
C2	1.4886		1.3546	3.6247	4.3307	3.7629	2.2971	2.2715	2.2866	1.0931	2.1902	4.3811	5.4222	4.5120
C3	2.3211	1.3546		2.6845	3.7629	3.6378	2.3504	1.4667	3.3571	2.1913	1.0918	3.2237	4.7993	4.6045
C4	3.4575	3.6247	2.6845		1.4886	2.3211	2.2813	1.3533	4.4525	4.6871	3.2097	1.0942	2.2860	3.3840
C5	3.6247	4.3307	3.7629	1.4886		1.3546	2.2715	2.2971	4.3811	5.4222	4.5120	2.2866	1.0931	2.1902
C6	2.6845	3.7629	3.6378	2.3211	1.3546		1.4667	2.3504	3.2237	4.7993	4.6045	3.3571	2.1913	1.0918
C7	1.3533	2.2971	2.3504	2.2813	2.2715	1.4667		1.4551	2.2062	3.3360	3.4069	3.3521	3.3388	2.2866
C8	2.2813	2.2715	1.4667	1.3533	2.2971	2.3504	1.4551		3.3521	3.3388	2.2866	2.2062	3.3360	3.4069
H9	1.0942	2.2866	3.3571	4.4525	4.3811	3.2237	2.2062	3.3521		2.7080	4.3815	5.4855	5.3786	3.4094
H10	2.2860	1.0931	2.1913	4.6871	5.4222	4.7993	3.3360	3.3388	2.7080		2.6619	5.3786	6.5143	5.4689
H11	3.3840	2.1902	1.0918	3.2097	4.5120	4.6045	3.4069	2.2866	4.3815	2.6619		3.4094	5.4689	5.6173
H12	4.4525	4.3811	3.2237	1.0942	2.2866	3.3571	3.3521	2.2062	5.4855	5.3786	3.4094		2.7080	4.3815
H13	4.6871	5.4222	4.7993	2.2860	1.0931	2.1913	3.3388	3.3360	5.3786	6.5143	5.4689	2.7080		2.6619
H14	3.2097	4.5120	4.6045	3.3840	2.1902	1.0918	2.2866	3.4069	3.4094	5.4689	5.6173	4.3815	2.6619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.357	C1	C2	H10	123.897
C1	C7	C6	144.299	C1	C7	C8	108.586
C2	C1	C7	107.759	C2	C1	H9	123.866
C2	C3	C8	107.182	C2	C3	H11	126.754
C3	C2	H10	126.746	C3	C8	C4	144.299
C3	C8	C7	107.115	C4	C5	C6	109.357
C4	C5	H13	123.897	C4	C8	C7	108.586
C5	C4	C8	107.759	C5	C4	H12	123.866
C5	C6	C7	107.182	C5	C6	H14	126.754
C6	C5	H13	126.746	C6	C7	C8	107.115
C7	C1	H9	128.375	C7	C6	H14	126.064
C8	C3	H11	126.064	C8	C4	H12	128.375

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: LSDA/6-31+G**

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	-0.073
2	C	-0.112
3	C	-0.094
4	C	-0.073
5	C	-0.112
6	C	-0.094
7	C	-0.211
8	C	-0.211
9	H	0.165
10	H	0.161
11	H	0.164
12	H	0.165
13	H	0.161
14	H	0.164

	x	y	z
x	19.741	0.717	0.000
y	0.717	13.708	0.000
z	0.000	0.000	7.576

<r²>	217.610
(<r²>)^1/2	14.752

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)