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	-306.665677
Energy at 298.15K	-306.671399
HF Energy	-306.665677
Nuclear repulsion energy	312.823040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3158	0.00
2	A_g	3251	3136	0.00
3	A_g	3241	3127	0.00
4	A_g	1644	1587	0.00
5	A_g	1548	1494	0.00
6	A_g	1372	1324	0.00
7	A_g	1314	1267	0.00
8	A_g	1187	1145	0.00
9	A_g	1143	1103	0.00
10	A_g	917	884	0.00
11	A_g	843	813	0.00
12	A_g	738	712	0.00
13	A_g	655	632	0.00
14	A_u	952	918	2.11
15	A_u	897	865	24.63
16	A_u	738	712	107.27
17	A_u	523	505	11.59
18	A_u	299	288	1.58
19	A_u	157	152	9.27
20	B_g	951	917	0.00
21	B_g	916	884	0.00
22	B_g	782	755	0.00
23	B_g	665	642	0.00
24	B_g	560	540	0.00
25	B_u	3273	3158	23.15
26	B_u	3251	3137	10.64
27	B_u	3242	3128	6.67
28	B_u	1644	1586	36.68
29	B_u	1535	1481	10.58
30	B_u	1360	1312	15.86
31	B_u	1289	1243	15.43
32	B_u	1150	1109	35.92
33	B_u	1046	1009	25.97
34	B_u	912	880	1.87
35	B_u	886	855	9.48
36	B_u	444	428	3.94

Atom	x (Å)	y (Å)
C1	1.352	1.098
C2	2.179	-0.173
C3	1.352	-1.250
C4	-1.352	-1.098
C5	-2.179	0.173
C6	-1.352	1.250
C7	0.046	0.739
C8	-0.046	-0.739
H9	1.777	2.092
H10	3.259	-0.184
H11	1.643	-2.289
H12	-1.777	-2.092
H13	-3.259	0.184
H14	-1.643	2.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5160	2.3475	3.4829	3.6495	2.7082	1.3544	2.3080	1.0810	2.2979	3.3992	4.4679	4.7004	3.2229
C2	1.5160		1.3574	3.6495	4.3708	3.8065	2.3194	2.2953	2.3000	1.0804	2.1828	4.3963	5.4492	4.5458
C3	2.3475	1.3574		2.7082	3.8065	3.6824	2.3792	1.4884	3.3684	2.1844	1.0791	3.2403	4.8288	4.6360
C4	3.4829	3.6495	2.7082		1.5160	2.3475	2.3080	1.3544	4.4679	4.7004	3.2229	1.0810	2.2979	3.3992
C5	3.6495	4.3708	3.8065	1.5160		1.3574	2.2953	2.3194	4.3963	5.4492	4.5458	2.3000	1.0804	2.1828
C6	2.7082	3.8065	3.6824	2.3475	1.3574		1.4884	2.3792	3.2403	4.8288	4.6360	3.3684	2.1844	1.0791
C7	1.3544	2.3194	2.3792	2.3080	2.2953	1.4884		1.4806	2.1969	3.3430	3.4232	3.3667	3.3511	2.2923
C8	2.3080	2.2953	1.4884	1.3544	2.3194	2.3792	1.4806		3.3667	3.3511	2.2923	2.1969	3.3430	3.4232
H9	1.0810	2.3000	3.3684	4.4679	4.3963	3.2403	2.1969	3.3667		2.7158	4.3827	5.4891	5.3851	3.4255
H10	2.2979	1.0804	2.1844	4.7004	5.4492	4.8288	3.3430	3.3511	2.7158		2.6537	5.3851	6.5283	5.4903
H11	3.3992	2.1828	1.0791	3.2229	4.5458	4.6360	3.4232	2.2923	4.3827	2.6537		3.4255	5.4903	5.6350
H12	4.4679	4.3963	3.2403	1.0810	2.3000	3.3684	3.3667	2.1969	5.4891	5.3851	3.4255		2.7158	4.3827
H13	4.7004	5.4492	4.8288	2.2979	1.0804	2.1844	3.3511	3.3430	5.3851	6.5283	5.4903	2.7158		2.6537
H14	3.2229	4.5458	4.6360	3.3992	2.1828	1.0791	2.2923	3.4232	3.4255	5.4903	5.6350	4.3827	2.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.445	C1	C2	H10	123.639
C1	C7	C6	144.560	C1	C7	C8	108.919
C2	C1	C7	107.682	C2	C1	H9	123.798
C2	C3	C8	107.434	C2	C3	H11	126.858
C3	C2	H10	126.916	C3	C8	C4	144.560
C3	C8	C7	106.520	C4	C5	C6	109.445
C4	C5	H13	123.639	C4	C8	C7	108.919
C5	C4	C8	107.682	C5	C4	H12	123.798
C5	C6	C7	107.434	C5	C6	H14	126.858
C6	C5	H13	126.916	C6	C7	C8	106.520
C7	C1	H9	128.521	C7	C6	H14	125.708
C8	C3	H11	125.708	C8	C4	H12	128.521

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/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	-0.212
2	C	-0.201
3	C	-0.167
4	C	-0.212
5	C	-0.201
6	C	-0.167
7	C	0.022
8	C	0.022
9	H	0.188
10	H	0.186
11	H	0.184
12	H	0.188
13	H	0.186
14	H	0.184

	x	y	z
x	16.414	1.187	0.000
y	1.187	11.211	0.000
z	0.000	0.000	2.990

<r²>	219.964
(<r²>)^1/2	14.831

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)