Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.696 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF3 | Chlorine trifluoride | 1.609 |
Highest value | ClO2F | Chloryl fluoride | 1.729 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FClO | chlorosyl fluoride | 1.709 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.609 | 1 | 2 |
1.716 | 1 | 3 | ||
1.716 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.729 | 1 | 2 |