Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVTZ
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.443 | 0.216 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.055 |
Highest value | NF3- | Nitrogen trifluoride anion | 2.257 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FNO | Nitrosyl fluoride | 1.560 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.321 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.494 | 1 | 3 |
NHF2 | difluoramine | 1.419 | 1 | 3 |
1.419 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
2.257 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.401 | 1 | 2 |
1.401 | 1 | 3 | ||
1.401 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.527 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.401 | 3 | 4 |
1.401 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.412 | 3 | 4 |
1.412 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.055 | 1 | 2 |
1.338 | 1 | 3 | ||
1.338 | 1 | 4 |