Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/cc-pVTZ-PP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.32 | 1.32 | 1.33 | 1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.330 | 0.009 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Br | Bromotrifluoromethane | 1.320 |
Highest value | CH2FI | fluoroiodomethane | 1.351 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2FI | fluoroiodomethane | 1.351 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.331 | 1 | 4 |
1.331 | 1 | 5 | ||
CHFClI | fluorochloroiodomethane | 1.339 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.320 | 1 | 3 |
1.320 | 1 | 4 | ||
1.320 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.329 | 1 | 2 |
CFClBrI | fluorochlorobromoiodomethane | 1.332 | 1 | 2 |
CF2I2 | difluorodiiodomethane | 1.327 | 1 | 2 |
1.327 | 1 | 3 |