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	-304.624817
Energy at 298.15K	-304.631084
HF Energy	-304.624817
Nuclear repulsion energy	315.230335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3436	3102	0.00
2	A_g	3415	3082	0.00
3	A_g	3403	3071	0.00
4	A_g	1813	1637	0.00
5	A_g	1717	1550	0.00
6	A_g	1482	1337	0.00
7	A_g	1429	1290	0.00
8	A_g	1277	1152	0.00
9	A_g	1235	1115	0.00
10	A_g	960	867	0.00
11	A_g	891	804	0.00
12	A_g	803	725	0.00
13	A_g	696	628	0.00
14	A_u	1114	1005	1.70
15	A_u	1037	936	36.76
16	A_u	858	774	137.19
17	A_u	578	522	16.40
18	A_u	324	292	3.24
19	A_u	197	177	12.68
20	B_g	1111	1003	0.00
21	B_g	1055	952	0.00
22	B_g	890	803	0.00
23	B_g	752	679	0.00
24	B_g	605	546	0.00
25	B_u	3436	3102	28.35
26	B_u	3415	3083	14.10
27	B_u	3404	3072	5.95
28	B_u	1813	1637	24.19
29	B_u	1689	1524	17.49
30	B_u	1474	1330	15.88
31	B_u	1393	1257	17.00
32	B_u	1239	1118	27.37
33	B_u	1104	996	38.15
34	B_u	965	871	7.37
35	B_u	942	851	6.54
36	B_u	478	431	4.79

Atom	x (Å)	y (Å)
C1	1.339	1.083
C2	2.155	-0.192
C3	1.339	-1.252
C4	-1.339	-1.083
C5	-2.155	0.192
C6	-1.339	1.252
C7	0.052	0.735
C8	-0.052	-0.735
H9	1.763	2.063
H10	3.223	-0.211
H11	1.623	-2.280
H12	-1.763	-2.063
H13	-3.223	0.211
H14	-1.623	2.280

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5140	2.3342	3.4433	3.6055	2.6828	1.3325	2.2889	1.0683	2.2854	3.3743	4.4174	4.6443	3.1948
C2	1.5140		1.3373	3.6055	4.3275	3.7806	2.2983	2.2732	2.2896	1.0680	2.1539	4.3415	5.3933	4.5154
C3	2.3342	1.3373		2.6828	3.7806	3.6654	2.3668	1.4839	3.3418	2.1527	1.0667	3.2057	4.7904	4.6091
C4	3.4433	3.6055	2.6828		1.5140	2.3342	2.2889	1.3325	4.4174	4.6443	3.1948	1.0683	2.2854	3.3743
C5	3.6055	4.3275	3.7806	1.5140		1.3373	2.2732	2.2983	4.3415	5.3933	4.5154	2.2896	1.0680	2.1539
C6	2.6828	3.7806	3.6654	2.3342	1.3373		1.4839	2.3668	3.2057	4.7904	4.6091	3.3418	2.1527	1.0667
C7	1.3325	2.2983	2.3668	2.2889	2.2732	1.4839		1.4739	2.1654	3.3087	3.3996	3.3353	3.3171	2.2789
C8	2.2889	2.2732	1.4839	1.3325	2.2983	2.3668	1.4739		3.3353	3.3171	2.2789	2.1654	3.3087	3.3996
H9	1.0683	2.2896	3.3418	4.4174	4.3415	3.2057	2.1654	3.3353		2.7025	4.3451	5.4272	5.3186	3.3928
H10	2.2854	1.0680	2.1527	4.6443	5.3933	4.7904	3.3087	3.3171	2.7025		2.6153	5.3186	6.4597	5.4487
H11	3.3743	2.1539	1.0667	3.1948	4.5154	4.6091	3.3996	2.2789	4.3451	2.6153		3.3928	5.4487	5.5972
H12	4.4174	4.3415	3.2057	1.0683	2.2896	3.3418	3.3353	2.1654	5.4272	5.3186	3.3928		2.7025	4.3451
H13	4.6443	5.3933	4.7904	2.2854	1.0680	2.1527	3.3171	3.3087	5.3186	6.4597	5.4487	2.7025		2.6153
H14	3.1948	4.5154	4.6091	3.3743	2.1539	1.0667	2.2789	3.3996	3.3928	5.4487	5.5972	4.3451	2.6153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.739	C1	C2	H10	123.611
C1	C7	C6	144.515	C1	C7	C8	109.187
C2	C1	C7	107.520	C2	C1	H9	123.989
C2	C3	C8	107.257	C2	C3	H11	126.900
C3	C2	H10	126.650	C3	C8	C4	144.515
C3	C8	C7	106.298	C4	C5	C6	109.739
C4	C5	H13	123.611	C4	C8	C7	109.187
C5	C4	C8	107.520	C5	C4	H12	123.989
C5	C6	C7	107.257	C5	C6	H14	126.900
C6	C5	H13	126.650	C6	C7	C8	106.298
C7	C1	H9	128.491	C7	C6	H14	125.843
C8	C3	H11	125.843	C8	C4	H12	128.491

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HF/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

Number	Element	Mulliken
1	C	-0.238
2	C	-0.251
3	C	-0.176
4	C	-0.238
5	C	-0.251
6	C	-0.176
7	C	-0.063
8	C	-0.063
9	H	0.244
10	H	0.241
11	H	0.243
12	H	0.244
13	H	0.241
14	H	0.243

	x	y	z
x	16.085	1.827	0.000
y	1.827	10.788	0.000
z	0.000	0.000	2.830

<r²>	217.427
(<r²>)^1/2	14.745

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)