Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | 1.85 | 1.86 | 1.87 | 1.88 | 1.89 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.843 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.794 |
Highest value | CF3PH2 | phosphine, (trifluoromethyl)- | 1.878 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3PH3+ | methyl phosphine, protonated | 1.794 | 1 | 2 |
P(CH3)3 | trimethylphosphine | 1.847 | 1 | 2 |
1.847 | 1 | 3 | ||
1.847 | 1 | 4 | ||
CF3PH2 | phosphine, (trifluoromethyl)- | 1.878 | 1 | 2 |