Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/STO-3G
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.390 | 0.142 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.086 |
Highest value | NF3- | Nitrogen trifluoride anion | 2.100 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.342 | 1 | 2 |
NH2F | monofluoroamine | 1.387 | 1 | 2 |
NF2 | Difluoroamino radical | 1.365 | 1 | 2 |
1.365 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.381 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.343 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.371 | 1 | 3 |
NHF2 | difluoramine | 1.386 | 1 | 3 |
1.386 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.417 | 1 | 2 |
1.417 | 1 | 3 | ||
2.100 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.386 | 1 | 2 |
1.386 | 1 | 3 | ||
1.386 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.364 | 1 | 2 |
1.364 | 1 | 3 | ||
1.364 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.390 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.371 | 3 | 4 |
1.371 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.373 | 3 | 4 |
1.373 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.086 | 1 | 2 |
1.392 | 1 | 3 | ||
1.392 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.409 | 1 | 3 |
1.409 | 1 | 4 | ||
1.409 | 1 | 5 |