Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(T)=FULL/cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.397 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CNF | iso cyanogen fluoride | 1.305 |
Highest value | FNO | Nitrosyl fluoride | 1.498 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FNO | Nitrosyl fluoride | 1.498 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.305 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.429 | 1 | 3 |
NHF2 | difluoramine | 1.392 | 1 | 3 |
1.392 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.369 | 1 | 2 |
1.369 | 1 | 3 | ||
1.369 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.451 | 1 | 2 |