Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(T)/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 |
---|---|
1.373 | 0.205 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHF2+ | difluoromethyl cation | 1.235 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.177 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.282 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.235 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.283 | 1 | 2 |
CF2 | Difluoromethylene | 1.306 | 1 | 2 |
1.306 | 1 | 3 | ||
CHF2 | difluoromethyl radical | 1.330 | 1 | 3 |
1.330 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.235 | 1 | 3 |
1.235 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.283 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.336 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.256 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.360 | 1 | 4 |
1.360 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.349 | 1 | 3 |
CH2FOH | fluoromethanol | 1.389 | 1 | 2 |
CF2O | Carbonic difluoride | 1.317 | 2 | 3 |
1.317 | 2 | 4 | ||
CF2O+ | Carbonic difluoride cation | 2.177 | 1 | 3 |
2.177 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.330 | 1 | 2 |
CHF3 | Methane, trifluoro- | 1.337 | 1 | 3 |
1.337 | 1 | 4 | ||
1.337 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.343 | 1 | 4 |
1.343 | 1 | 5 | ||
CHBr2F | dibromofluoromethane | 1.353 | 1 | 3 |
C2H4F2 | 1,2-difluoroethane | 1.392 | 1 | 3 |
1.392 | 2 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.334 | 1 | 2 |
1.334 | 1 | 3 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.328 | 1 | 3 |
1.328 | 1 | 4 | ||
1.328 | 1 | 5 |