Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/cc-pVTZ-PP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.354 | 0.009 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Br | Bromotrifluoromethane | 1.346 |
Highest value | CH2FI | fluoroiodomethane | 1.377 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2FI | fluoroiodomethane | 1.377 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.356 | 1 | 4 |
1.356 | 1 | 5 | ||
CHFClI | fluorochloroiodomethane | 1.363 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.346 | 1 | 3 |
1.346 | 1 | 4 | ||
1.346 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.351 | 1 | 2 |
CFClBrI | fluorochlorobromoiodomethane | 1.353 | 1 | 2 |
CF2I2 | difluorodiiodomethane | 1.351 | 1 | 2 |
1.351 | 1 | 3 |