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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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Phosphorus oxide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/OP/c1-2 | LFGREXWGYUGZLY-UHFFFAOYSA-N | [P]=O |
State | Conformation |
---|---|
2Π | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-27.85 | 3.20 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
-27.54 | 3.20 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
222.74 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.39 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
31.76 | 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 | Σ | 1220 | 1233 | 1979HUB/HER |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
1233.34 | 6.56 | 0.7332237 | 5.466162E-03 | 615.1402 | 2007Iri:389 |