Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G*
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 |
---|---|
1.430 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.049 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.899 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.388 | 1 | 2 |
NH2F | monofluoroamine | 1.475 | 1 | 2 |
NF2 | Difluoroamino radical | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.515 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.358 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.482 | 1 | 3 |
NHF2 | difluoramine | 1.457 | 1 | 3 |
1.457 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.899 | 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 | 1.489 | 1 | 2 |
NF3H+ | protonated nitrogen trifluoride | 1.049 | 1 | 2 |
1.394 | 1 | 3 | ||
1.394 | 1 | 4 |