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	-873.183262
Energy at 298.15K	-873.190675
HF Energy	-873.183262
Nuclear repulsion energy	191.539894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2201	2123	141.09
2	A₁	2189	2112	6.76
3	A₁	2171	2094	59.75
4	A₁	936	903	64.89
5	A₁	913	880	0.01
6	A₁	867	836	162.22
7	A₁	554	535	4.76
8	A₁	380	367	0.50
9	A₁	92	89	1.21
10	A₂	2199	2121	0.00
11	A₂	929	896	0.00
12	A₂	698	673	0.00
13	A₂	410	396	0.00
14	A₂	46	45	0.00
15	B₁	2205	2127	225.08
16	B₁	2181	2104	17.05
17	B₁	934	901	61.97
18	B₁	584	563	8.49
19	B₁	303	293	15.99
20	B₁	76	74	0.06
21	B₂	2199	2121	60.14
22	B₂	2185	2108	104.73
23	B₂	931	898	32.24
24	B₂	854	824	276.99
25	B₂	700	675	278.28
26	B₂	457	441	5.31
27	B₂	425	410	16.65

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.903
Si2	0.000	1.945	-0.424
Si3	0.000	-1.945	-0.424
H4	1.213	0.000	1.787
H5	-1.213	0.000	1.787
H6	0.000	3.175	0.430
H7	0.000	-3.175	0.430
H8	1.216	1.968	-1.299
H9	-1.216	1.968	-1.299
H10	-1.216	-1.968	-1.299
H11	1.216	-1.968	-1.299

	Si1	Si2	Si3	H4	H5	H6	H7	H8	H9	H10	H11
Si1		2.3548	2.3548	1.5011	1.5011	3.2103	3.2103	3.1945	3.1945	3.1945	3.1945
Si2	2.3548		3.8894	3.1852	3.1852	1.4984	5.1908	1.4983	1.4983	4.1899	4.1899
Si3	2.3548	3.8894		3.1852	3.1852	5.1908	1.4984	4.1899	4.1899	1.4983	1.4983
H4	1.5011	3.1852	3.1852		2.4266	3.6600	3.6600	3.6607	4.3935	4.3935	3.6607
H5	1.5011	3.1852	3.1852	2.4266		3.6600	3.6600	4.3935	3.6607	3.6607	4.3935
H6	3.2103	1.4984	5.1908	3.6600	3.6600		6.3505	2.4348	2.4348	5.5611	5.5611
H7	3.2103	5.1908	1.4984	3.6600	3.6600	6.3505		5.5611	5.5611	2.4348	2.4348
H8	3.1945	1.4983	4.1899	3.6607	4.3935	2.4348	5.5611		2.4324	4.6272	3.9364
H9	3.1945	1.4983	4.1899	4.3935	3.6607	2.4348	5.5611	2.4324		3.9364	4.6272
H10	3.1945	4.1899	1.4983	4.3935	3.6607	5.5611	2.4348	4.6272	3.9364		2.4324
H11	3.1945	4.1899	1.4983	3.6607	4.3935	5.5611	2.4348	3.9364	4.6272	2.4324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	H6	110.885	S1	S2	H8	110.011
S1	S2	H9	110.011	S1	S3	H7	110.885
S1	S3	H10	110.011	S1	S3	H11	110.011
S2	S1	S3	111.346	S2	S1	H4	109.391
S2	S1	H5	109.391	S3	S1	H4	109.391
S3	S1	H5	109.391	H4	S1	H5	107.860
H6	S2	H8	108.678	H6	S2	H9	108.678
H7	S3	H10	108.678	H7	S3	H11	108.678
H8	S2	H9	108.523	H10	S3	H11	108.523

All results from a given calculation for Si₃H₈ (trisilane)

using model chemistry: B3PW91/aug-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	Si	-0.634
2	Si	-0.769
3	Si	-0.769
4	H	0.306
5	H	0.306
6	H	0.260
7	H	0.260
8	H	0.260
9	H	0.260
10	H	0.260
11	H	0.260

<r²>	209.378
(<r²>)^1/2	14.470

All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for Si₃H₈ (trisilane)