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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Borane, imino-; Iminoborane; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/BH2N/c1-2/h1-2H | LNLSXDSWJBUPHM-UHFFFAOYSA-N | B=N |
State | Conformation |
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1Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 3711 | webbook | ||||||
2 | Σ | 2775 | webbook | ||||||
3 | Σ | 1786 | webbook | ||||||
4 | Π | 677 | webbook | ||||||
5 | Π | 461 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
1.09934 | 1987Kaw/Kaw:6331 |
Product of moments of inertia | ||||
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15.33439 | amu Å2 | 2.546375E-39 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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H-B | 1 |
H-N | 1 |
B=N | 1 |
Atom 1 | Atom 2 |
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B1 | N2 |
B1 | H3 |
N2 | H4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σ |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
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x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σ | C∞v | True | C∞v | 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 | 1Σ | C∞v | True | C∞v | 1 | 1 |
squib | reference | DOI |
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1987Kaw/Kaw:6331 | Y Kawashima, K Kawaguchi, E Hirota "Detection of HBNH by infrared diode laser spectroscopy" J. Chem. Phys. 87(11) 6331, 1987 | 10.1063/1.453462 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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