![]() |
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 |
---|
Isopropyl bromide; Propane, 2-bromo-; 2-Bromopropane; sec-Propyl bromide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 | NAMYKGVDVNBCFQ-UHFFFAOYSA-N | CC(C)Br | 2-Bromopropane |
State | Conformation |
---|---|
1A' | CS |
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 |
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) |
---|