Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/cc-pVQZ
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 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 |
---|---|
1.351 | 0.193 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.198 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.161 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.269 | 1 | 2 |
CH2F | fluoromethyl radical | 1.333 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.224 | 1 | 2 |
CD3F | methylfluoride-d3 | 1.377 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.270 | 1 | 2 |
FCO | Carbonyl fluoride | 1.318 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.198 | 1 | 2 |
CF2 | Difluoromethylene | 1.293 | 1 | 2 |
1.293 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.289 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.244 | 1 | 3 |
CHF2 | difluoromethyl radical | 1.319 | 1 | 3 |
1.319 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.224 | 1 | 3 |
1.224 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.275 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.325 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.244 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.349 | 1 | 4 |
1.349 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.338 | 1 | 3 |
CH2FOH | fluoromethanol | 1.376 | 1 | 2 |
CF2O | Carbonic difluoride | 1.305 | 2 | 3 |
1.305 | 2 | 4 | ||
CF2O+ | Carbonic difluoride cation | 2.161 | 1 | 3 |
2.161 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.319 | 1 | 2 |
CHF3 | Methane, trifluoro- | 1.327 | 1 | 3 |
1.327 | 1 | 4 | ||
1.327 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.332 | 1 | 4 |
1.332 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.379 | 1 | 3 |
1.379 | 2 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.324 | 1 | 2 |
1.324 | 1 | 3 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.317 | 1 | 3 |
1.317 | 1 | 4 | ||
1.317 | 1 | 5 |