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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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Boron monochloride; Chloroborane; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/BCl/c1-2 | GKCOJTRGYAUVSR-UHFFFAOYSA-N | B#Cl |
State | Conformation |
---|---|
1Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
172.57 | 25.00 | kJ mol-1 | Gurvich | differs from janaf |
Hfg(0K) ![]() |
169.53 | 25.00 | kJ mol-1 | Gurvich | differs from janaf |
Entropy (298.15K) ![]() |
213.24 | J K-1 mol-1 | Gurvich | differs from janaf | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.86 | kJ mol-1 | Gurvich | differs from janaf | |
Heat Capacity (298.15K) ![]() |
31.66 | J K-1 mol-1 | Gurvich | differs from janaf |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 829 | 840 | 2007Iri:389 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
840.2947 | 5.4917 | 0.02995 | 0.6842822 | 6.81236E-03 | 418.9837 | 2007Iri:389 |