Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/daug-cc-pVTZ
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.358 | 0.197 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHF2+ | difluoromethyl cation | 1.220 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.151 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.267 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.223 | 1 | 2 |
CH3F | Methyl fluoride | 1.375 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.266 | 1 | 2 |
CF2 | Difluoromethylene | 1.286 | 1 | 2 |
1.286 | 1 | 3 | ||
CHF2 | difluoromethyl radical | 1.314 | 1 | 3 |
1.314 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.220 | 1 | 3 |
1.220 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.269 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.320 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.239 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.343 | 1 | 4 |
1.343 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.333 | 1 | 3 |
CH2FOH | fluoromethanol | 1.369 | 1 | 2 |
CF2O | Carbonic difluoride | 1.295 | 2 | 3 |
1.295 | 2 | 4 | ||
CF2O+ | Carbonic difluoride cation | 2.151 | 1 | 3 |
2.151 | 1 | 4 | ||
CHF3 | Methane, trifluoro- | 1.319 | 1 | 3 |
1.319 | 1 | 4 | ||
1.319 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.324 | 1 | 4 |
1.324 | 1 | 5 | ||
CHBr2F | dibromofluoromethane | 1.334 | 1 | 3 |
CH3CHF2 | Ethane, 1,1-difluoro- | 1.349 | 1 | 4 |
1.349 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.371 | 1 | 3 |
1.371 | 2 | 4 | ||
CH2FCH2OH | 2-fluoroethanol | 1.379 | 2 | 4 |
CF3Cl | Methane, chlorotrifluoro- | 1.308 | 1 | 3 |
1.308 | 1 | 4 | ||
1.308 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.324 | 1 | 2 |