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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_G
1	2	yes	C2H	¹A_G
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-580.356691
Energy at 298.15K
HF Energy	-580.113580
Nuclear repulsion energy	78.193815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2279	2159	0.00
2	A_g	951	901	0.00
3	A_g	589	558	0.00
4	A_u	540	512	0.00
5	B_1u	2271	2151	66.38
6	B_1u	871	825	128.85
7	B_2g	251i	238i	0.00
8	B_2u	2304	2183	108.23
9	B_2u	363	344	20.83
10	B_3g	2296	2175	0.00
11	B_3g	598	566	0.00
12	B_3u	522	495	2.76

Atom	y (Å)	z (Å)
Si1	0.000	1.080
Si2	0.000	-1.080
H3	1.255	1.871
H4	-1.255	1.871
H5	1.255	-1.871
H6	-1.255	-1.871

	Si1	Si2	H3	H4	H5	H6
Si1		2.1594	1.4831	1.4831	3.2061	3.2061
Si2	2.1594		3.2061	3.2061	1.4831	1.4831
H3	1.4831	3.2061		2.5092	3.7413	4.5049
H4	1.4831	3.2061	2.5092		4.5049	3.7413
H5	3.2061	1.4831	3.7413	4.5049		2.5092
H6	3.2061	1.4831	4.5049	3.7413	2.5092

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	122.229	Si1	Si2	H6	122.229
Si2	Si1	H3	122.229	Si2	Si1	H4	122.229
H3	Si1	H4	115.543	H5	Si2	H6	115.543

	hartrees
Energy at 0K	-580.357958
Energy at 298.15K
HF Energy	-580.111950
Nuclear repulsion energy	77.442122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2250	2132	0.00
2	A_g	955	905	0.00
3	A_g	568	538	0.00
4	A_g	328	311	0.00
5	A_u	2274	2154	137.15
6	A_u	520	493	0.05
7	A_u	347	329	18.48
8	B_g	2265	2146	0.00
9	B_g	613	581	0.00
10	B_u	2245	2127	111.98
11	B_u	920	871	190.72
12	B_u	455	431	23.57

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.096	0.000
Si2	0.000	-1.096	0.000
H3	0.421	1.814	1.235
H4	0.421	1.814	-1.235
H5	-0.421	-1.814	1.235
H6	-0.421	-1.814	-1.235

	Si1	Si2	H3	H4	H5	H6
Si1		2.1929	1.4889	1.4889	3.1893	3.1893
Si2	2.1929		3.1893	3.1893	1.4889	1.4889
H3	1.4889	3.1893		2.4697	3.7240	4.4685
H4	1.4889	3.1893	2.4697		4.4685	3.7240
H5	3.1893	1.4889	3.7240	4.4685		2.4697
H6	3.1893	1.4889	4.4685	3.7240	2.4697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	118.802	Si1	Si2	H6	118.802
Si2	Si1	H3	118.802	Si2	Si1	H4	118.802
H3	Si1	H4	112.072	H5	Si2	H6	112.072

	hartrees
Energy at 0K	-580.325011
Energy at 298.15K
HF Energy	-580.075680
Nuclear repulsion energy	72.628557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2109	1998	323.10
2	A₁	1667	1579	0.01
3	A₁	933	884	33.08
4	A₁	398	377	0.44
5	A₁	383	363	0.43
6	A₂	1357	1285	0.00
7	A₂	647	613	0.00
8	B₁	1310	1241	48.11
9	B₁	895	848	15.15
10	B₂	2087	1977	18.05
11	B₂	1444	1368	1526.64
12	B₂	772	731	83.35

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.325	-0.093
Si2	0.000	-1.325	-0.093
H3	-1.039	0.000	-0.126
H4	1.039	0.000	-0.126
H5	0.000	1.367	1.429
H6	0.000	-1.367	1.429

	Si1	Si2	H3	H4	H5	H6
Si1		2.6495	1.6837	1.6837	1.5230	3.0926
Si2	2.6495		1.6837	1.6837	3.0926	1.5230
H3	1.6837	1.6837		2.0774	2.3168	2.3168
H4	1.6837	1.6837	2.0774		2.3168	2.3168
H5	1.5230	3.0926	2.3168	2.3168		2.7342
H6	3.0926	1.5230	2.3168	2.3168	2.7342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	29.491	Si1	Si2	H6	91.594
Si2	Si1	H3	38.113	Si2	Si1	H4	38.113
H3	Si1	H4	76.180	H5	Si2	H6	62.103

All results from a given calculation for Si2H4 (Disilene)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)