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	-370.492450
Energy at 298.15K	-370.500279
Nuclear repulsion energy	114.106311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3019	9.39
2	A₁	3059	2930	2.63
3	A₁	2197	2104	113.00
4	A₁	1458	1396	1.31
5	A₁	1281	1227	7.57
6	A₁	955	915	90.66
7	A₁	855	819	36.99
8	A₁	658	630	3.50
9	A₁	200	192	0.22
10	A₂	3148	3015	0.00
11	A₂	1449	1387	0.00
12	A₂	887	849	0.00
13	A₂	572	548	0.00
14	A₂	156	150	0.00
15	B₁	3149	3016	15.45
16	B₁	2194	2102	151.77
17	B₁	1463	1401	5.08
18	B₁	875	838	73.36
19	B₁	452	433	7.37
20	B₁	172	165	0.00
21	B₂	3152	3019	4.30
22	B₂	3059	2930	3.88
23	B₂	1452	1391	0.70
24	B₂	1275	1221	19.76
25	B₂	916	878	220.92
26	B₂	731	700	13.04
27	B₂	631	605	9.03

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.543
H2	-1.198	0.000	1.427
H3	1.198	0.000	1.427
C4	0.000	1.551	-0.508
C5	0.000	-1.551	-0.508
H6	0.000	2.447	0.117
H7	0.000	-2.447	0.117
H8	0.884	1.588	-1.149
H9	-0.884	1.588	-1.149
H10	-0.884	-1.588	-1.149
H11	0.884	-1.588	-1.149

	Si1	H2	H3	C4	C5	H6	H7	H8	H9	H10	H11
Si1		1.4889	1.4889	1.8733	1.8733	2.4835	2.4835	2.4832	2.4832	2.4832	2.4832
H2	1.4889		2.3967	2.7537	2.7537	3.0229	3.0229	3.6731	3.0423	3.0423	3.6731
H3	1.4889	2.3967		2.7537	2.7537	3.0229	3.0229	3.0423	3.6731	3.6731	3.0423
C4	1.8733	2.7537	2.7537		3.1017	1.0921	4.0460	1.0925	1.0925	3.3236	3.3236
C5	1.8733	2.7537	2.7537	3.1017		4.0460	1.0921	3.3236	3.3236	1.0925	1.0925
H6	2.4835	3.0229	3.0229	1.0921	4.0460		4.8933	1.7664	1.7664	4.3202	4.3202
H7	2.4835	3.0229	3.0229	4.0460	1.0921	4.8933		4.3202	4.3202	1.7664	1.7664
H8	2.4832	3.6731	3.0423	1.0925	3.3236	1.7664	4.3202		1.7673	3.6351	3.1765
H9	2.4832	3.0423	3.6731	1.0925	3.3236	1.7664	4.3202	1.7673		3.1765	3.6351
H10	2.4832	3.0423	3.6731	3.3236	1.0925	4.3202	1.7664	3.6351	3.1765		1.7673
H11	2.4832	3.6731	3.0423	3.3236	1.0925	4.3202	1.7664	3.1765	3.6351	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C4	H6	110.993	Si1	C4	H8	110.953
Si1	C4	H9	110.953	Si1	C5	H7	110.993
Si1	C5	H10	110.953	Si1	C5	H11	110.953
H2	Si1	H3	107.190	H2	Si1	C4	109.445
H2	Si1	C5	109.445	H3	Si1	C4	109.445
H3	Si1	C5	109.445	C4	Si1	C5	111.762
H6	C4	H8	107.917	H6	C4	H9	107.917
H7	C5	H10	107.917	H7	C5	H11	107.917
H8	C4	H9	107.973	H10	C5	H11	107.973

All results from a given calculation for SiH₂(CH₃)₂ (dimethylsilane)

using model chemistry: B1B95/6-31G(2df,p)

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	0.178
2	H	-0.014
3	H	-0.014
4	C	-0.499
5	C	-0.499
6	H	0.145
7	H	0.145
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140

<r²>	91.400
(<r²>)^1/2	9.560

All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for SiH₂(CH₃)₂ (dimethylsilane)