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/LANL2DZ
18 | |||||||||||||||||||||||||||||||||||||
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 | 2.00 | 2.10 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.453 | 0.131 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.052 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.947 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.398 | 1 | 2 |
NH2F | monofluoroamine | 1.485 | 1 | 2 |
NF2 | Difluoroamino radical | 1.429 | 1 | 2 |
1.429 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.568 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.371 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.508 | 1 | 3 |
NHF2 | difluoramine | 1.466 | 1 | 3 |
1.466 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.549 | 1 | 2 |
1.549 | 1 | 3 | ||
1.947 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.454 | 1 | 2 |
1.454 | 1 | 3 | ||
1.454 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.362 | 1 | 2 |
1.362 | 1 | 3 | ||
1.362 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.537 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.460 | 3 | 4 |
1.460 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.473 | 3 | 4 |
1.473 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.052 | 1 | 2 |
1.396 | 1 | 3 | ||
1.396 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.506 | 1 | 3 |
1.506 | 1 | 4 | ||
1.506 | 1 | 5 |