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/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 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.449 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.051 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.762 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.397 | 1 | 2 |
NH2F | monofluoroamine | 1.490 | 1 | 2 |
NF2 | Difluoroamino radical | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.344 | 1 | 2 |
1.344 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.533 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.370 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.472 | 1 | 3 |
NHF2 | difluoramine | 1.470 | 1 | 3 |
1.470 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.601 | 1 | 2 |
1.601 | 1 | 3 | ||
1.762 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.455 | 1 | 2 |
1.455 | 1 | 3 | ||
1.455 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.375 | 1 | 2 |
1.375 | 1 | 3 | ||
1.375 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.507 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.461 | 3 | 4 |
1.461 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.464 | 3 | 4 |
1.464 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.051 | 1 | 2 |
1.405 | 1 | 3 | ||
1.405 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.497 | 1 | 3 |
1.497 | 1 | 4 | ||
1.497 | 1 | 5 |