Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.757 | 0.138 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCP | Phosphaethyne | 1.549 |
Highest value | CF3PH2 | phosphine, (trifluoromethyl)- | 1.896 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CP | Carbon monophosphide | 1.571 | 1 | 2 |
HCP | Phosphaethyne | 1.549 | 1 | 3 |
CH3PH2 | Methyl phosphine | 1.871 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.808 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.865 | 1 | 3 |
1.865 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.628 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.896 | 1 | 2 |