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	-308.238831
Energy at 298.15K	-308.244555
HF Energy	-308.238831
Nuclear repulsion energy	314.733474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3117	0.00
2	A_g	3245	3084	0.00
3	A_g	3227	3067	0.00
4	A_g	1724	1638	0.00
5	A_g	1628	1547	0.00
6	A_g	1400	1331	0.00
7	A_g	1343	1276	0.00
8	A_g	1203	1144	0.00
9	A_g	1113	1058	0.00
10	A_g	971	922	0.00
11	A_g	856	814	0.00
12	A_g	718	682	0.00
13	A_g	661	628	0.00
14	A_u	954	907	2.57
15	A_u	898	853	20.34
16	A_u	752	715	82.36
17	A_u	514	489	6.53
18	A_u	301	286	1.62
19	A_u	154	146	5.18
20	B_g	955	907	0.00
21	B_g	921	875	0.00
22	B_g	802	762	0.00
23	B_g	677	644	0.00
24	B_g	548	521	0.00
25	B_u	3280	3117	14.22
26	B_u	3245	3084	10.76
27	B_u	3228	3068	12.90
28	B_u	1718	1632	29.65
29	B_u	1604	1524	17.26
30	B_u	1353	1286	17.68
31	B_u	1274	1210	18.82
32	B_u	1130	1074	38.50
33	B_u	1062	1009	12.26
34	B_u	958	911	1.86
35	B_u	844	802	8.65
36	B_u	447	425	3.66

Atom	x (Å)	y (Å)
C1	1.343	1.085
C2	2.160	-0.177
C3	1.343	-1.248
C4	-1.343	-1.085
C5	-2.160	0.177
C6	-1.343	1.248
C7	0.044	0.733
C8	-0.044	-0.733
H9	1.769	2.082
H10	3.243	-0.192
H11	1.637	-2.289
H12	-1.769	-2.082
H13	-3.243	0.192
H14	-1.637	2.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.3332	3.4526	3.6185	2.6903	1.3459	2.2860	1.0841	2.2895	3.3872	4.4398	4.6720	3.2135
C2	1.5032		1.3477	3.6185	4.3343	3.7813	2.3031	2.2728	2.2920	1.0833	2.1767	4.3666	5.4156	4.5271
C3	2.3332	1.3477		2.6903	3.7813	3.6664	2.3686	1.4792	3.3572	2.1744	1.0819	3.2214	4.8065	4.6249
C4	3.4526	3.6185	2.6903		1.5032	2.3332	2.2860	1.3459	4.4398	4.6720	3.2135	1.0841	2.2895	3.3872
C5	3.6185	4.3343	3.7813	1.5032		1.3477	2.2728	2.3031	4.3666	5.4156	4.5271	2.2920	1.0833	2.1767
C6	2.6903	3.7813	3.6664	2.3332	1.3477		1.4792	2.3686	3.2214	4.8065	4.6249	3.3572	2.1744	1.0819
C7	1.3459	2.3031	2.3686	2.2860	2.2728	1.4792		1.4676	2.1902	3.3301	3.4159	3.3477	3.3311	2.2907
C8	2.2860	2.2728	1.4792	1.3459	2.3031	2.3686	1.4676		3.3477	3.3311	2.2907	2.1902	3.3301	3.4159
H9	1.0841	2.2920	3.3572	4.4398	4.3666	3.2214	2.1902	3.3477		2.7096	4.3732	5.4638	5.3567	3.4119
H10	2.2895	1.0833	2.1744	4.6720	5.4156	4.8065	3.3301	3.3311	2.7096		2.6422	5.3567	6.4976	5.4742
H11	3.3872	2.1767	1.0819	3.2135	4.5271	4.6249	3.4159	2.2907	4.3732	2.6422		3.4119	5.4742	5.6283
H12	4.4398	4.3666	3.2214	1.0841	2.2920	3.3572	3.3477	2.1902	5.4638	5.3567	3.4119		2.7096	4.3732
H13	4.6720	5.4156	4.8065	2.2895	1.0833	2.1744	3.3311	3.3301	5.3567	6.4976	5.4742	2.7096		2.6422
H14	3.2135	4.5271	4.6249	3.3872	2.1767	1.0819	2.2907	3.4159	3.4119	5.4742	5.6283	4.3732	2.6422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.733	C1	C2	H10	123.737
C1	C7	C6	144.414	C1	C7	C8	108.606
C2	C1	C7	107.751	C2	C1	H9	123.908
C2	C3	C8	106.930	C2	C3	H11	126.904
C3	C2	H10	126.530	C3	C8	C4	144.414
C3	C8	C7	106.980	C4	C5	C6	109.733
C4	C5	H13	123.737	C4	C8	C7	108.606
C5	C4	C8	107.751	C5	C4	H12	123.908
C5	C6	C7	106.930	C5	C6	H14	126.904
C6	C5	H13	126.530	C6	C7	C8	106.980
C7	C1	H9	128.341	C7	C6	H14	126.166
C8	C3	H11	126.166	C8	C4	H12	128.341

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: M06-2X/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	-0.158
2	C	-0.170
3	C	-0.072
4	C	-0.158
5	C	-0.170
6	C	-0.072
7	C	0.013
8	C	0.013
9	H	0.132
10	H	0.125
11	H	0.130
12	H	0.132
13	H	0.125
14	H	0.130

	x	y	z
x	16.904	1.231	0.000
y	1.231	11.716	0.000
z	0.000	0.000	4.081

<r²>	217.416
(<r²>)^1/2	14.745

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)