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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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Antimony trihydride; Hydrogen antimonide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Sb.3H | [SbH3] |
State | Conformation |
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1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1891 | webbook | sym stretch | |||||
2 | A1 | 782 | sym. deform. | ||||||
3 | E | 1894 | deg. stretch | ||||||
4 | E | 831 | deg. deform |
A | B | C | reference | comment |
---|---|---|---|---|
2.96842 | 2.96842 | 2.81732 | 1998Fus/Dil:997-1003 | 121Sb Be |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
192.9756 | amu3Å6 | 8.83630084169678E-118 | gm3 cm6 |
Point Group C3v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rSbH | 1.700 | 0.000 | 1 | 2 | 1998Fus/Dil:997-1003 | re | ||
aHSbH | 91.55662 | 0.00014 | 2 | 1 | 3 | 1998Fus/Dil:997-1003 | ae |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Sb1 | 0.0000 | 0.0000 | 0.0530 |
H2 | 0.0000 | 1.4068 | -0.9014 |
H3 | 1.2183 | -0.7034 | -0.9014 |
H4 | -1.2183 | -0.7034 | -0.9014 |
Sb1 | H2 | H3 | H4 | |
---|---|---|---|---|
Sb1 | 1.7000 | 1.7000 | 1.7000 | |
H2 | 1.7000 | 2.4366 | 2.4366 | |
H3 | 1.7000 | 2.4366 | 2.4366 | |
H4 | 1.7000 | 2.4366 | 2.4366 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Sb1 | H3 | 91.557 | H2 | Sb1 | H4 | 91.557 | |
H3 | Sb1 | H4 | 91.557 |
Bond descriptions
Bond Type | Count |
---|---|
Sb-H | 3 |
Energy (cm-1) | Degeneracy | reference | description |
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Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference | Comment |
---|---|---|---|---|---|
9.400 | 0.020 | webbook | upper limit |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 |
squib | reference | DOI |
---|---|---|
1998Fus/Dil:997-1003 | L Fusina, G Di Lonardo, P De Natale "The ground state spectroscopic parameters and molecular geometry of SbH3" J. Chem. Phys. 109, 997 (1998) | 10.1063/1.476642 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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