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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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1,2-Ethynediamine; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 | PGAFCJWTBHYLDN-UHFFFAOYSA-N | NC#CN |
State | Conformation |
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1A | C2 |
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 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group D2d
Description | Value | unc. | Connectivity | Reference | Comment | |||
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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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C#C | 1 |
H-N | 4 |
C-N | 2 |
Atom 1 | Atom 2 |
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C1 | C2 |
C1 | N3 |
C2 | N4 |
N3 | H5 |
N3 | H6 |
N4 | H7 |
N4 | H8 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A |
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 | 1A | C2 | False | C2 | 1 | 3 | ||||||
1 | 2 | 1A1 | D2d | True | D2d | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A | C2 | False | C2 | 1 | 3 | |||||
1 | 2 | 1A1 | D2d | True | D2d | 0 | 1 |
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