Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/cc-pVQZ
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 |
---|---|
1.364 | 0.199 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.200 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.165 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.272 | 1 | 2 |
CH2F | fluoromethyl radical | 1.335 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.228 | 1 | 2 |
CH3F | Methyl fluoride | 1.380 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.275 | 1 | 2 |
FCO | Carbonyl fluoride | 1.325 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.200 | 1 | 2 |
CF2 | Difluoromethylene | 1.298 | 1 | 2 |
1.298 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.294 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.248 | 1 | 3 |
CHF2 | difluoromethyl radical | 1.322 | 1 | 3 |
1.322 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.228 | 1 | 3 |
1.228 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.277 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.249 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.352 | 1 | 4 |
1.352 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.340 | 1 | 3 |
CF2O | Carbonic difluoride | 1.310 | 2 | 3 |
1.310 | 2 | 4 | ||
CF2O+ | Carbonic difluoride cation | 2.165 | 1 | 3 |
2.165 | 1 | 4 | ||
CF3- | Trifluoromethyl anion | 1.425 | 1 | 2 |
1.425 | 1 | 3 | ||
1.425 | 1 | 4 | ||
CHF3 | Methane, trifluoro- | 1.330 | 1 | 3 |
1.330 | 1 | 4 | ||
1.330 | 1 | 5 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.360 | 1 | 4 |
1.360 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.380 | 1 | 3 |
1.380 | 2 | 4 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.321 | 1 | 3 |
1.321 | 1 | 4 | ||
1.321 | 1 | 5 |