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/cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.38 | 1.39 | 1.39 | 1.40 | 1.40 | 1.41 | 1.41 | 1.42 | 1.42 | 1.43 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.401 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.390 |
Highest value | PH | phosphorus monohydride | 1.420 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.420 | 1 | 2 |
PH3 | Phosphine | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
1.411 | 1 | 4 | ||
BH3PH3 | borane phosphine | 1.398 | 2 | 6 |
1.398 | 2 | 7 | ||
1.398 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.390 | 2 | 6 |
1.390 | 2 | 7 | ||
1.390 | 2 | 8 |