Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/STO-3G
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.425 | 0.123 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.110 |
Highest value | NF3- | Nitrogen trifluoride anion | 2.002 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.355 | 1 | 2 |
NH2F | monofluoroamine | 1.434 | 1 | 2 |
NF2 | Difluoroamino radical | 1.398 | 1 | 2 |
1.398 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.351 | 1 | 2 |
1.351 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.430 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.369 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.412 | 1 | 3 |
NHF2 | difluoramine | 1.430 | 1 | 3 |
1.430 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.448 | 1 | 2 |
1.448 | 1 | 3 | ||
2.002 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
1.432 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.387 | 1 | 2 |
1.387 | 1 | 3 | ||
1.387 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.453 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.403 | 3 | 4 |
1.403 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.406 | 3 | 4 |
1.406 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.110 | 1 | 2 |
1.417 | 1 | 3 | ||
1.417 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.481 | 1 | 3 |
1.481 | 1 | 4 | ||
1.481 | 1 | 5 |