Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.673 | 0.081 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H3PO4 | Phosphoric Acid | 1.556 |
Highest value | PO+ | phosphorus monoxide cation | 1.891 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.695 | 1 | 2 |
PO | Phosphorus monoxide | 1.850 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.891 | 1 | 2 |
H3PO | Phosphine oxide | 1.602 | 1 | 2 |
H2POH | Phosphinous acid | 1.757 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.648 | 1 | 2 |
1.648 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.614 | 1 | 2 |
1.614 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.661 | 2 | 3 |
PO4--- | phosphate | 1.643 | 1 | 2 |
1.643 | 1 | 3 | ||
1.643 | 1 | 4 | ||
1.643 | 1 | 5 | ||
H3PO4 | Phosphoric Acid | 1.556 | 1 | 2 |
1.667 | 1 | 3 | ||
1.667 | 1 | 4 | ||
1.667 | 1 | 5 |