Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
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0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.432 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.050 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.630 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF- | nitrogen monofluorine anion | 1.548 | 1 | 2 |
NF | nitrogen fluoride | 1.355 | 1 | 2 |
NF+ | nitrogen monofluoirde cation | 1.262 | 1 | 2 |
NH2F | monofluoroamine | 1.476 | 1 | 2 |
NF2 | Difluoroamino radical | 1.420 | 1 | 2 |
1.420 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.332 | 1 | 2 |
1.332 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.516 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.358 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.457 | 1 | 3 |
NHF2 | difluoramine | 1.457 | 1 | 3 |
1.457 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.630 | 1 | 2 |
1.630 | 1 | 3 | ||
1.630 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.442 | 1 | 2 |
1.442 | 1 | 3 | ||
1.442 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.362 | 1 | 2 |
1.362 | 1 | 3 | ||
1.362 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.490 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.447 | 3 | 4 |
1.447 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.449 | 3 | 4 |
1.449 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.050 | 1 | 2 |
1.394 | 1 | 3 | ||
1.394 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.480 | 1 | 3 |
1.480 | 1 | 4 | ||
1.480 | 1 | 5 |