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 |
CID/daug-cc-pVTZ
30 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.353 | 0.190 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHF2+ | difluoromethyl cation | 1.218 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.150 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.265 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.220 | 1 | 2 |
CH3F | Methyl fluoride | 1.374 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.263 | 1 | 2 |
CF2 | Difluoromethylene | 1.284 | 1 | 2 |
1.284 | 1 | 3 | ||
CHF2 | difluoromethyl radical | 1.313 | 1 | 3 |
1.313 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.218 | 1 | 3 |
1.218 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.269 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.319 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.238 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.342 | 1 | 4 |
1.342 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.332 | 1 | 3 |
CH2FOH | fluoromethanol | 1.368 | 1 | 2 |
CF2O | Carbonic difluoride | 1.294 | 2 | 3 |
1.294 | 2 | 4 | ||
CF2O+ | Carbonic difluoride cation | 2.150 | 1 | 3 |
2.150 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.310 | 1 | 2 |
CHF3 | Methane, trifluoro- | 1.318 | 1 | 3 |
1.318 | 1 | 4 | ||
1.318 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.323 | 1 | 4 |
1.323 | 1 | 5 | ||
CHBr2F | dibromofluoromethane | 1.333 | 1 | 3 |
CH3CHF2 | Ethane, 1,1-difluoro- | 1.348 | 1 | 4 |
1.348 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.370 | 1 | 3 |
1.370 | 2 | 4 | ||
CH2FCH2OH | 2-fluoroethanol | 1.378 | 2 | 4 |
CF2Cl2 | difluorodichloromethane | 1.314 | 1 | 2 |
1.314 | 1 | 3 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.307 | 1 | 3 |
1.307 | 1 | 4 | ||
1.307 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.324 | 1 | 2 |