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	-308.157846
Energy at 298.15K	-308.163294
HF Energy	-308.157846
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3135	0.00
2	A_g	3175	3113	0.00
3	A_g	3158	3096	0.00
4	A_g	1614	1582	0.00
5	A_g	1509	1480	0.00
6	A_g	1364	1337	0.00
7	A_g	1289	1264	0.00
8	A_g	1173	1150	0.00
9	A_g	1095	1073	0.00
10	A_g	938	919	0.00
11	A_g	845	829	0.00
12	A_g	695	681	0.00
13	A_g	646	634	0.00
14	A_u	874	856	8.10
15	A_u	831	815	7.68
16	A_u	687	674	76.99
17	A_u	496	486	7.33
18	A_u	290	285	0.91
19	A_u	144	141	4.25
20	B_g	884	867	0.00
21	B_g	861	844	0.00
22	B_g	765	750	0.00
23	B_g	640	628	0.00
24	B_g	539	528	0.00
25	B_u	3197	3135	47.26
26	B_u	3176	3114	30.41
27	B_u	3158	3097	26.30
28	B_u	1613	1582	59.49
29	B_u	1508	1478	12.03
30	B_u	1323	1297	18.07
31	B_u	1254	1229	14.94
32	B_u	1114	1092	41.48
33	B_u	1041	1021	5.59
34	B_u	935	916	10.95
35	B_u	842	825	8.21
36	B_u	439	430	3.30

Atom	x (Å)	y (Å)
C1	1.351	1.093
C2	2.179	-0.155
C3	1.351	-1.242
C4	-1.351	-1.093
C5	-2.179	0.155
C6	-1.351	1.242
C7	0.034	0.731
C8	-0.034	-0.731
H9	1.769	2.100
H10	3.267	-0.165
H11	1.650	-2.287
H12	-1.769	-2.100
H13	-3.267	0.165
H14	-1.650	2.287

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4981	2.3351	3.4763	3.6529	2.7066	1.3665	2.2903	1.0899	2.2921	3.3938	4.4644	4.7104	3.2301
C2	1.4981		1.3660	3.6529	4.3694	3.7969	2.3212	2.2865	2.2925	1.0878	2.1967	4.4007	5.4555	4.5419
C3	2.3351	1.3660		2.7066	3.7969	3.6705	2.3723	1.4763	3.3680	2.1973	1.0873	3.2357	4.8278	4.6329
C4	3.4763	3.6529	2.7066		1.4981	2.3351	2.2903	1.3665	4.4644	4.7104	3.2301	1.0899	2.2921	3.3938
C5	3.6529	4.3694	3.7969	1.4981		1.3660	2.2865	2.3212	4.4007	5.4555	4.5419	2.2925	1.0878	2.1967
C6	2.7066	3.7969	3.6705	2.3351	1.3660		1.4763	2.3723	3.2357	4.8278	4.6329	3.3680	2.1973	1.0873
C7	1.3665	2.3212	2.3723	2.2903	2.2865	1.4763		1.4633	2.2101	3.3551	3.4238	3.3560	3.3487	2.2930
C8	2.2903	2.2865	1.4763	1.3665	2.3212	2.3723	1.4633		3.3560	3.3487	2.2930	2.2101	3.3551	3.4238
H9	1.0899	2.2925	3.3680	4.4644	4.4007	3.2357	2.2101	3.3560		2.7162	4.3891	5.4912	5.3943	3.4237
H10	2.2921	1.0878	2.1973	4.7104	5.4555	4.8278	3.3551	3.3487	2.7162		2.6677	5.3943	6.5421	5.4947
H11	3.3938	2.1967	1.0873	3.2301	4.5419	4.6329	3.4238	2.2930	4.3891	2.6677		3.4237	5.4947	5.6408
H12	4.4644	4.4007	3.2357	1.0899	2.2925	3.3680	3.3560	2.2101	5.4912	5.3943	3.4237		2.7162	4.3891
H13	4.7104	5.4555	4.8278	2.2921	1.0878	2.1973	3.3487	3.3551	5.3943	6.5421	5.4947	2.7162		2.6677
H14	3.2301	4.5419	4.6329	3.3938	2.1967	1.0873	2.2930	3.4238	3.4237	5.4947	5.6408	4.3891	2.6677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.077	C1	C2	H10	124.117
C1	C7	C6	144.410	C1	C7	C8	108.018
C2	C1	C7	108.219	C2	C1	H9	123.852
C2	C3	C8	107.115	C2	C3	H11	126.684
C3	C2	H10	126.807	C3	C8	C4	144.410
C3	C8	C7	107.572	C4	C5	C6	109.077
C4	C5	H13	124.117	C4	C8	C7	108.018
C5	C4	C8	108.219	C5	C4	H12	123.852
C5	C6	C7	107.115	C5	C6	H14	126.684
C6	C5	H13	126.807	C6	C7	C8	107.572
C7	C1	H9	127.929	C7	C6	H14	126.201
C8	C3	H11	126.201	C8	C4	H12	127.929

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B97D3/6-31G*

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	-0.181
3	C	-0.134
4	C	-0.194
5	C	-0.181
6	C	-0.134
7	C	0.088
8	C	0.088
9	H	0.144
10	H	0.138
11	H	0.140
12	H	0.144
13	H	0.138
14	H	0.140

	x	y	z
x	17.833	0.883	0.000
y	0.883	12.236	0.000
z	0.000	0.000	4.072

<r²>	219.745
(<r²>)^1/2	14.824

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)