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/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 |
---|---|
1.437 | 0.123 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.114 |
Highest value | NF3- | Nitrogen trifluoride anion | 2.008 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.364 | 1 | 2 |
NH2F | monofluoroamine | 1.445 | 1 | 2 |
NF2 | Difluoroamino radical | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.365 | 1 | 2 |
1.365 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.445 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.382 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.427 | 1 | 3 |
NHF2 | difluoramine | 1.444 | 1 | 3 |
1.444 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.461 | 1 | 2 |
1.461 | 1 | 3 | ||
2.008 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
1.446 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.402 | 1 | 2 |
1.402 | 1 | 3 | ||
1.402 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.469 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.413 | 3 | 4 |
1.413 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.416 | 3 | 4 |
1.416 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.114 | 1 | 2 |
1.430 | 1 | 3 | ||
1.430 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.493 | 1 | 3 |
1.493 | 1 | 4 | ||
1.493 | 1 | 5 |