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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 |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C2H/c1-2/h1H/q+1 | UAYUAPRVBCKABF-UHFFFAOYSA-N | [C+]#C |
State | Conformation |
---|---|
3Π | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
2 | Σ | 1832 | webbook | different numbering | |||||
3 | Π | 550 | webbook | different numbering |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
C#C | 1 |
H-C | 1 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | H3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 3 | 3Π |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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