Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.60 | 1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.671 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF3 | Chlorine trifluoride | 1.606 |
Highest value | ClF3 | Chlorine trifluoride | 1.699 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.638 | 1 | 2 |
FClO | chlorosyl fluoride | 1.693 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.606 | 1 | 2 |
1.699 | 1 | 3 | ||
1.699 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.690 | 1 | 2 |