Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/Def2TZVPP
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.355 | 0.191 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2F+ | fluoromethyl cation | 1.219 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.158 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.262 | 1 | 2 |
CH2F | fluoromethyl radical | 1.329 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.219 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.264 | 1 | 2 |
CF2 | Difluoromethylene | 1.288 | 1 | 2 |
1.288 | 1 | 3 | ||
CHF2+ | difluoromethyl cation | 1.221 | 1 | 3 |
1.221 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.322 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.242 | 1 | 3 |
CH2FI | fluoroiodomethane | 1.355 | 1 | 2 |
CH2FOH | fluoromethanol | 1.371 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 2.158 | 1 | 3 |
2.158 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.317 | 1 | 2 |
CHBr2F | dibromofluoromethane | 1.339 | 1 | 3 |
CH2CHCH2F | Allyl Fluoride | 1.373 | 1 | 4 |
CH3CHFCH3 | 2-Fluoropropane | 1.387 | 1 | 2 |
CH2FCH2CH3 | 1-Fluoropropane | 1.382 | 1 | 4 |
CF3Br | Bromotrifluoromethane | 1.316 | 1 | 3 |
1.316 | 1 | 4 | ||
1.316 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.331 | 1 | 2 |
CBrCl2F | bromodichlorofluoromethane | 1.330 | 1 | 3 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.368 | 1 | 3 |
1.350 | 2 | 4 | ||
1.345 | 2 | 5 | ||
C4F2 | difluorobutadiyne | 1.272 | 3 | 5 |
1.272 | 4 | 6 | ||
F2CCCF2 | tetrafluoroallene | 1.307 | 2 | 4 |
1.307 | 2 | 5 | ||
1.307 | 3 | 6 | ||
1.307 | 3 | 7 | ||
C3F6 | hexafluoropropene | 1.300 | 1 | 4 |
1.299 | 1 | 5 | ||
1.329 | 2 | 6 | ||
1.321 | 3 | 7 | ||
1.327 | 3 | 8 | ||
1.327 | 3 | 9 |