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	D*H	¹Σ_G
1	2	no	C2H	¹A_G
1	3	yes	C2V	¹A₁
1	4	no	CS	¹A^'

	hartrees
Energy at 0K	-578.827612
Energy at 298.15K
HF Energy	-578.827612
Nuclear repulsion energy	68.085830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2494	2255	0.00	243.42	0.42	0.59
2	Σ_g	832	752	0.00	188.72	0.09	0.17
3	Σ_u	2490	2252	5.92	0.00	0.00	0.00
4	Π_g	560i	506i	0.00	115.55	0.75	0.86
4	Π_g	560i	506i	0.00	115.55	0.75	0.86
5	Π_u	518	468	0.57	0.00	0.00	0.00
5	Π_u	518	468	0.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.971
Si2	0.000	0.000	-0.971
H3	0.000	0.000	2.422
H4	0.000	0.000	-2.422

	Si1	Si2	H3	H4
Si1		1.9424	1.4510	3.3933
Si2	1.9424		3.3933	1.4510
H3	1.4510	3.3933		4.8443
H4	3.3933	1.4510	4.8443

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: HF/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

Conformer 4 (CS)

	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

	hartrees
Energy at 0K	-578.853944
Energy at 298.15K
HF Energy	-578.853944
Nuclear repulsion energy	64.529495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2350	2125	0.00	447.57	0.63	0.77
2	A_g	664	601	0.00	77.23	0.74	0.85
3	A_g	549	497	0.00	630.22	0.16	0.27
4	A_u	376i	340i	408.88	0.00	0.00	0.00
5	B_u	2351	2126	215.68	0.00	0.00	0.00
6	B_u	29	26	146.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.042
Si2	0.000	-1.042
H3	1.176	1.936
H4	-1.176	-1.936

	Si1	Si2	H3	H4
Si1		2.0847	1.4769	3.2023
Si2	2.0847		3.2023	1.4769
H3	1.4769	3.2023		4.5305
H4	3.2023	1.4769	4.5305

	hartrees
Energy at 0K	-578.893313
Energy at 298.15K
HF Energy	-578.893313
Nuclear repulsion energy	65.503457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1718	1553	17.54	65.36	0.10	0.18
2	A₁	1077	974	91.80	4.52	0.57	0.73
3	A₁	599	542	0.24	99.04	0.31	0.48
4	A₂	973	880	0.00	6.12	0.75	0.86
5	B₁	1629	1473	35.11	21.20	0.75	0.86
6	B₂	1171	1059	561.18	4.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.090	-0.053
Si2	0.000	-1.090	-0.053
H3	0.990	0.000	0.748
H4	-0.990	0.000	0.748

	Si1	Si2	H3	H4
Si1		2.1807	1.6767	1.6767
Si2	2.1807		1.6767	1.6767
H3	1.6767	1.6767		1.9799
H4	1.6767	1.6767	1.9799

	hartrees
Energy at 0K	-578.871476
Energy at 298.15K
HF Energy	-578.871476
Nuclear repulsion energy	65.939387

Number	Element	Mulliken
1	Si	0.043
2	Si	0.043
3	H	-0.043
4	H	-0.043

<r²>	55.536
(<r²>)^1/2	7.452

Number	Element	Mulliken
1	Si	0.095
2	Si	0.095
3	H	-0.095
4	H	-0.095

	x	y	z
x	7.363	-0.875	0.000
y	-0.875	17.075	0.000
z	0.000	0.000	10.531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	2385	2156	86.20	256.78	0.44	0.61
2	A'	1773	1603	141.04	97.40	0.17	0.29
3	A'	1020	923	139.96	10.70	0.62	0.77
4	A'	666	603	36.97	151.38	0.16	0.28
5	A'	430	389	22.68	2.46	0.02	0.04
6	A"	143i	129i	98.45	65.87	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.056	-1.127
Si2	0.056	0.956
H3	-1.269	0.025
H4	-0.296	2.382

	Si1	Si2	H3	H4
Si1		2.0830	1.7559	3.5273
Si2	2.0830		1.6185	1.4695
H3	1.7559	1.6185		2.5495
H4	3.5273	1.4695	2.5495

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: HF/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

Conformer 4 (CS)

All results from a given calculation for Si₂H₂ (disilyne)