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-pV(T+d)Z
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.40 | 1.40 | 1.40 | 1.41 | 1.41 | 1.41 | 1.41 | 1.41 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.405 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BH3PH3 | borane phosphine | 1.398 |
Highest value | PH3 | Phosphine | 1.411 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
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 |