Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G3MP2
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.311 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3+ | Trifluoromethyl cation | 1.217 |
Highest value | CF3- | Trifluoromethyl anion | 1.411 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.267 | 1 | 2 |
CH2F | fluoromethyl radical | 1.331 | 1 | 2 |
CF2 | Difluoromethylene | 1.283 | 1 | 2 |
1.283 | 1 | 3 | ||
HCCF | Fluoroacetylene | 1.269 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.338 | 1 | 4 |
1.338 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.329 | 1 | 3 |
CF2O | Carbonic difluoride | 1.290 | 2 | 3 |
1.290 | 2 | 4 | ||
CF3- | Trifluoromethyl anion | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
1.411 | 1 | 4 | ||
CF3 | Trifluoromethyl radical | 1.301 | 1 | 2 |
1.301 | 1 | 3 | ||
1.301 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.217 | 1 | 2 |
1.217 | 1 | 3 | ||
1.217 | 1 | 4 | ||
CHF3 | Methane, trifluoro- | 1.317 | 1 | 3 |
1.317 | 1 | 4 | ||
1.317 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.366 | 1 | 3 |
1.366 | 2 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.313 | 1 | 2 |
1.313 | 1 | 3 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.306 | 1 | 3 |
1.306 | 1 | 4 | ||
1.306 | 1 | 5 | ||
CF3Br | Bromotrifluoromethane | 1.306 | 1 | 3 |
1.306 | 1 | 4 | ||
1.306 | 1 | 5 | ||
CF3OF | Trifluoromethylhypofluorite | 1.301 | 1 | 4 |
1.302 | 1 | 5 | ||
1.302 | 1 | 6 | ||
C6H4F2 | 1,4-difluorobenzene | 1.331 | 1 | 7 |
1.331 | 2 | 8 |