Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/cc-pVDZ
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.753 | 0.245 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCP+ | Phosphaethyne cation | 1.096 |
Highest value | CF3PH2 | phosphine, (trifluoromethyl)- | 1.898 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCP+ | Phosphaethyne cation | 1.096 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.812 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.871 | 1 | 3 |
1.871 | 1 | 4 | ||
P(CH3)3 | trimethylphosphine | 1.868 | 1 | 2 |
1.868 | 1 | 3 | ||
1.868 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.630 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.898 | 1 | 2 |