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III.G.1.a. |
Compare Calculated Bonds for F-P
B2PLYP=FULLultrafine/3-21G
Histogram of Bond lengths (in Å) vs number of species
Values greater than 1.84 are in the 1.84 bin. Values less than 1.60 are in the 1.60 bin.
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3 | ![]() |
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1 | ![]() |
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0 | ![]() |
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1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Summary: (Å)
Average bond length | Standard deviation |
---|---|
1.662 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF6 | Hexafluorophosphate neutral | 1.612 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.802 |
Calculated Bond lengths
Click on entry for all calculated results.
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF3CH2 | phosphorane, trifluoromethylene- | 1.636 | 1 | 3 |
1.621 | 1 | 4 | ||
1.621 | 1 | 5 | ||
PF6 | Hexafluorophosphate neutral | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
1.624 | 1 | 4 | ||
1.624 | 1 | 5 | ||
1.802 | 1 | 6 | ||
1.802 | 1 | 7 |