Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
MP2/3-21G
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.807 | 0.130 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CP | Carbon monophosphide | 1.609 |
Highest value | CH3PH2 | Methyl phosphine | 1.926 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CP- | carbon monophosphide anion | 1.686 | 1 | 2 |
CP | Carbon monophosphide | 1.609 | 1 | 2 |
CP+ | carbon monophosphide cation | 1.696 | 1 | 2 |
HCP | Phosphaethyne | 1.611 | 1 | 3 |
CH2PH | Phosphaethene | 1.724 | 1 | 2 |
CH3PH2 | Methyl phosphine | 1.926 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.876 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.923 | 1 | 3 |
1.923 | 1 | 4 | ||
P(CH3)3 | trimethylphosphine | 1.921 | 1 | 2 |
1.921 | 1 | 3 | ||
1.921 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.641 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.919 | 1 | 2 |