Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.37 | 1.38 | 1.39 | 1.40 | 1.41 | 1.42 | 1.43 | 1.44 | 1.45 | 1.46 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.409 | 0.029 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3 | Nitrogen trifluoride | 1.379 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.445 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FNO | Nitrosyl fluoride | 1.430 | 1 | 2 |
NHF2 | difluoramine | 1.390 | 1 | 3 |
1.390 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.445 | 1 | 2 |
1.445 | 1 | 3 | ||
1.445 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.379 | 1 | 2 |
1.379 | 1 | 3 | ||
1.379 | 1 | 4 |