Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.809 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCP | Phosphaethyne | 1.565 |
Highest value | CF3PH2 | phosphine, (trifluoromethyl)- | 1.924 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCP | Phosphaethyne | 1.565 | 1 | 3 |
CH3PH2 | Methyl phosphine | 1.902 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.832 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.895 | 1 | 3 |
1.895 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.649 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.924 | 1 | 2 |