Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.834 | 0.109 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.666 |
Highest value | CF3PH2 | phosphine, (trifluoromethyl)- | 1.935 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CP- | carbon monophosphide anion | 1.672 | 1 | 2 |
CP+ | carbon monophosphide cation | 1.709 | 1 | 2 |
CH2PH | Phosphaethene | 1.721 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.872 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.922 | 1 | 3 |
1.922 | 1 | 4 | ||
P(CH3)3 | trimethylphosphine | 1.917 | 1 | 2 |
1.917 | 1 | 3 | ||
1.917 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.666 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.935 | 1 | 2 |