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/cc-pVTZ
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 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.409 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3H+ | protonated nitrogen trifluoride | 1.054 |
Highest value | NF3- | Nitrogen trifluoride anion | 2.207 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF | nitrogen fluoride | 1.327 | 1 | 2 |
NH2F | monofluoroamine | 1.442 | 1 | 2 |
NF2 | Difluoroamino radical | 1.370 | 1 | 2 |
1.370 | 1 | 3 | ||
NF2+ | Difluoroamino cation | 1.268 | 1 | 2 |
1.268 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.546 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.320 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.477 | 1 | 3 |
NHF2 | difluoramine | 1.417 | 1 | 3 |
1.417 | 1 | 4 | ||
NF3- | Nitrogen trifluoride anion | 1.439 | 1 | 2 |
1.439 | 1 | 3 | ||
2.207 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.400 | 1 | 2 |
1.400 | 1 | 3 | ||
1.400 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.303 | 1 | 2 |
1.303 | 1 | 3 | ||
1.303 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.515 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.400 | 3 | 4 |
1.400 | 1 | 2 | ||
N2F2 | (Z)-Difluorodiazene | 1.409 | 3 | 4 |
1.409 | 1 | 2 | ||
NF3H+ | protonated nitrogen trifluoride | 1.054 | 1 | 2 |
1.337 | 1 | 3 | ||
1.337 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.461 | 1 | 3 |
1.461 | 1 | 4 | ||
1.461 | 1 | 5 |