IV.D.4. (XII.A.2.) |
Compare Bonds
18 10 19 16 31B3LYP/cc-pV(T+d)Z for rPCl
Histogram of Bond length differences (in Å) vs number of species
Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.
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8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | PCl | phosphorus chloride | 0.017 |
Most positive difference | OPCl | Phosphorus oxychloride | 0.033 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
PCl | phosphorus chloride | 2.018 | 0.017 |
PCl5 | Phosphorus pentachloride | 2.020 | 0.026 |
PCl3 | Phosphorus trichloride | 2.043 | 0.028 |
Cl3PO | Phosphoryl chloride | 1.989 | 0.030 |
PCl5 | Phosphorus pentachloride | 2.124 | 0.030 |
OPCl | Phosphorus oxychloride | 2.059 | 0.033 |