Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pCVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.58 | 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 |
---|---|
1.691 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF3 | Chlorine trifluoride | 1.598 |
Highest value | ClO2F | Chloryl fluoride | 1.737 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FClO | chlorosyl fluoride | 1.713 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.598 | 1 | 2 |
1.705 | 1 | 3 | ||
1.705 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.737 | 1 | 2 |