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/3-21G
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.467 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.060 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.664 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.406 | 1 | 2 |
NH2F | monofluoroamine | 1.505 | 1 | 2 |
NF2 | Difluoroamino radical | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.371 | 1 | 2 |
1.371 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.559 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.387 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.500 | 1 | 3 |
NHF2 | difluoramine | 1.489 | 1 | 3 |
1.489 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.664 | 1 | 2 |
1.664 | 1 | 3 | ||
1.664 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.477 | 1 | 2 |
1.477 | 1 | 3 | ||
1.477 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.397 | 1 | 2 |
1.397 | 1 | 3 | ||
1.397 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.533 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.474 | 3 | 4 |
1.474 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.479 | 3 | 4 |
1.479 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.060 | 1 | 2 |
1.419 | 1 | 3 | ||
1.419 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.515 | 1 | 3 |
1.515 | 1 | 4 | ||
1.515 | 1 | 5 |