Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/aug-cc-pVQZ
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 |
---|---|
1.372 | 0.178 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2F+ | fluoromethyl cation | 1.234 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.175 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.281 | 1 | 2 |
CH2F | fluoromethyl radical | 1.344 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.234 | 1 | 2 |
CH3F | Methyl fluoride | 1.392 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.290 | 1 | 2 |
CF2 | Difluoromethylene | 1.308 | 1 | 2 |
1.308 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.302 | 1 | 2 |
CHF2 | difluoromethyl radical | 1.332 | 1 | 3 |
1.332 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.236 | 1 | 3 |
1.236 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.278 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.336 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.256 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.365 | 1 | 4 |
1.365 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.349 | 1 | 3 |
CH2FOH | fluoromethanol | 1.398 | 1 | 2 |
CF2O | Carbonic difluoride | 1.321 | 2 | 3 |
1.321 | 2 | 4 | ||
CF2O+ | Carbonic difluoride cation | 2.175 | 1 | 3 |
2.175 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.331 | 1 | 2 |
CHF3 | Methane, trifluoro- | 1.342 | 1 | 3 |
1.342 | 1 | 4 | ||
1.342 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.350 | 1 | 4 |
CHBrF2 | Methane, bromodifluoro- | 1.343 | 1 | 4 |
1.343 | 1 | 5 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.374 | 1 | 4 |
1.374 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.393 | 1 | 3 |
1.393 | 2 | 4 | ||
CH2FCH2OH | 2-fluoroethanol | 1.406 | 2 | 4 |
CH2CHCH2F | Allyl Fluoride | 1.406 | 1 | 4 |
CH3CHFCH3 | 2-Fluoropropane | 1.414 | 1 | 2 |
CF2Cl2 | difluorodichloromethane | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.332 | 1 | 3 |
1.332 | 1 | 4 | ||
1.332 | 1 | 5 | ||
CF3Br | Bromotrifluoromethane | 1.331 | 1 | 3 |
1.331 | 1 | 4 | ||
1.331 | 1 | 5 |