Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/TZVP
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.389 | 0.127 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.049 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.803 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF- | nitrogen monofluorine anion | 1.524 | 1 | 2 |
NF | nitrogen fluoride | 1.324 | 1 | 2 |
NF+ | nitrogen monofluoirde cation | 1.185 | 1 | 2 |
NH2F | monofluoroamine | 1.435 | 1 | 2 |
NF2 | Difluoroamino radical | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.250 | 1 | 2 |
1.250 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.538 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.310 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.455 | 1 | 3 |
NHF2 | difluoramine | 1.405 | 1 | 3 |
1.405 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.569 | 1 | 2 |
1.520 | 1 | 3 | ||
1.803 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.384 | 1 | 2 |
1.384 | 1 | 3 | ||
1.384 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.292 | 1 | 2 |
1.292 | 1 | 3 | ||
1.292 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.493 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.391 | 3 | 4 |
1.391 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.399 | 3 | 4 |
1.399 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.049 | 1 | 2 |
1.329 | 1 | 3 | ||
1.329 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.449 | 1 | 3 |
1.449 | 1 | 4 | ||
1.449 | 1 | 5 |