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	-307.994952
Energy at 298.15K	-308.000422
HF Energy	-307.994952
Nuclear repulsion energy	312.434453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	3159	0.00
2	A_g	3155	3136	0.00
3	A_g	3135	3117	0.00
4	A_g	1601	1592	0.00
5	A_g	1496	1487	0.00
6	A_g	1349	1342	0.00
7	A_g	1269	1262	0.00
8	A_g	1144	1137	0.00
9	A_g	1054	1047	0.00
10	A_g	933	928	0.00
11	A_g	835	830	0.00
12	A_g	679	675	0.00
13	A_g	636	633	0.00
14	A_u	889	884	4.93
15	A_u	841	837	6.16
16	A_u	694	690	68.76
17	A_u	494	491	9.52
18	A_u	287	286	0.86
19	A_u	146	145	5.01
20	B_g	890	885	0.00
21	B_g	879	873	0.00
22	B_g	761	756	0.00
23	B_g	645	642	0.00
24	B_g	537	534	0.00
25	B_u	3177	3159	21.40
26	B_u	3156	3137	10.72
27	B_u	3136	3118	16.16
28	B_u	1608	1599	69.10
29	B_u	1499	1490	14.73
30	B_u	1285	1278	22.18
31	B_u	1213	1206	17.36
32	B_u	1091	1085	40.92
33	B_u	1023	1017	1.92
34	B_u	930	924	16.69
35	B_u	817	812	6.71
36	B_u	430	428	3.67

Atom	x (Å)	y (Å)
C1	1.354	1.101
C2	2.182	-0.158
C3	1.354	-1.244
C4	-1.354	-1.101
C5	-2.182	0.158
C6	-1.354	1.244
C7	0.039	0.735
C8	-0.039	-0.735
H9	1.780	2.113
H10	3.279	-0.168
H11	1.655	-2.298
H12	-1.780	-2.113
H13	-3.279	0.168
H14	-1.655	2.298

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5062	2.3443	3.4898	3.6594	2.7120	1.3649	2.3043	1.0986	2.3055	3.4116	4.4890	4.7264	3.2383
C2	1.5062		1.3654	3.6594	4.3749	3.8035	2.3212	2.2946	2.3062	1.0976	2.2039	4.4182	5.4708	4.5551
C3	2.3443	1.3654		2.7120	3.8035	3.6773	2.3758	1.4833	3.3838	2.2055	1.0961	3.2527	4.8437	4.6471
C4	3.4898	3.6594	2.7120		1.5062	2.3443	2.3043	1.3649	4.4890	4.7264	3.2383	1.0986	2.3055	3.4116
C5	3.6594	4.3749	3.8035	1.5062		1.3654	2.2946	2.3212	4.4182	5.4708	4.5551	2.3062	1.0976	2.2039
C6	2.7120	3.8035	3.6773	2.3443	1.3654		1.4833	2.3758	3.2527	4.8437	4.6471	3.3838	2.2055	1.0961
C7	1.3649	2.3212	2.3758	2.3043	2.2946	1.4833		1.4719	2.2206	3.3636	3.4362	3.3795	3.3666	2.3048
C8	2.3043	2.2946	1.4833	1.3649	2.3212	2.3758	1.4719		3.3795	3.3666	2.3048	2.2206	3.3636	3.4362
H9	1.0986	2.3062	3.3838	4.4890	4.4182	3.2527	2.2206	3.3795		2.7295	4.4127	5.5261	5.4206	3.4399
H10	2.3055	1.0976	2.2055	4.7264	5.4708	4.8437	3.3636	3.3666	2.7295		2.6788	5.4206	6.5673	5.5158
H11	3.4116	2.2039	1.0961	3.2383	4.5551	4.6471	3.4362	2.3048	4.4127	2.6788		3.4399	5.5158	5.6633
H12	4.4890	4.4182	3.2527	1.0986	2.3062	3.3838	3.3795	2.2206	5.5261	5.4206	3.4399		2.7295	4.4127
H13	4.7264	5.4708	4.8437	2.3055	1.0976	2.2055	3.3666	3.3636	5.4206	6.5673	5.5158	2.7295		2.6788
H14	3.2383	4.5551	4.6471	3.4116	2.2039	1.0961	2.3048	3.4362	3.4399	5.5158	5.6633	4.4127	2.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.352	C1	C2	H10	123.856
C1	C7	C6	144.395	C1	C7	C8	108.587
C2	C1	C7	107.795	C2	C1	H9	123.841
C2	C3	C8	107.248	C2	C3	H11	126.768
C3	C2	H10	126.791	C3	C8	C4	144.395
C3	C8	C7	107.018	C4	C5	C6	109.352
C4	C5	H13	123.856	C4	C8	C7	108.587
C5	C4	C8	107.795	C5	C4	H12	123.841
C5	C6	C7	107.248	C5	C6	H14	126.768
C6	C5	H13	126.791	C6	C7	C8	107.018
C7	C1	H9	128.364	C7	C6	H14	125.984
C8	C3	H11	125.984	C8	C4	H12	128.364

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.063
2	C	0.030
3	C	-0.024
4	C	-0.063
5	C	0.030
6	C	-0.024
7	C	0.123
8	C	0.123
9	H	-0.020
10	H	-0.021
11	H	-0.026
12	H	-0.020
13	H	-0.021
14	H	-0.026

	x	y	z
x	18.679	0.825	0.000
y	0.825	12.924	0.000
z	0.000	0.000	4.650

<r²>	220.741
(<r²>)^1/2	14.857

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)