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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/C3H3/c1-2-3-1/h1-3H | UKPXULFIISGBHG-UHFFFAOYSA-N | [CH]1C=C1 |
State | Conformation |
---|---|
2E" | D3H |
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 |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group
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 | 2 |
C=C | 1 |
H-C | 3 |
Atom 1 | Atom 2 |
---|---|
C1 | H2 |
C1 | C3 |
C1 | C4 |
C3 | C4 |
C3 | H5 |
C4 | H6 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 2 | 2A' |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2E" | D3h | False | D3h | 0 | 1 | ||||||
1 | 2 | 2A' | Cs | False | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2E" | D3h | False | D3h | 0 | 1 | |||||
1 | 2 | 2A' | Cs | False | Cs | 2 | 3 |
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