![]() |
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 |
---|
Aluminum chloride fluoride; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Al.ClH.2FH/h;3*1H/q+3;;;/p-3 | AAYWCFPMITZDSH-UHFFFAOYSA-K | F[Al](Cl)F |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-999.13 | 7.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
-996.00 | 7.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
298.13 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
14.83 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
65.54 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 820 | Gurvich | ||||||
2 | A1 | 500 | Gurvich | ||||||
3 | A1 | 250 | Gurvich | ||||||
4 | B1 | 260 | Gurvich | ||||||
5 | B2 | 900 | Gurvich | ||||||
6 | B2 | 200 | VEEL5 |
A | B | C | reference | comment |
---|---|---|---|---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |