Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/cc-pVQZ
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 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 |
---|---|
1.361 | 0.240 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF+ | fluoroacetylene cation | 1.198 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.135 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.251 | 1 | 2 |
CH2F | fluoromethyl radical | 1.323 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.250 | 1 | 2 |
FCO | Carbonyl fluoride | 1.289 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.222 | 1 | 3 |
CHF2 | difluoromethyl radical | 1.305 | 1 | 3 |
1.305 | 1 | 4 | ||
HCCF+ | fluoroacetylene cation | 1.198 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.307 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.320 | 1 | 3 |
CF2O+ | Carbonic difluoride cation | 2.135 | 1 | 3 |
2.135 | 1 | 4 | ||
CF3- | Trifluoromethyl anion | 1.396 | 1 | 2 |
1.396 | 1 | 3 | ||
1.396 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.207 | 1 | 2 |
1.207 | 1 | 3 | ||
1.207 | 1 | 4 | ||
COFCl | Carbonic chloride fluoride | 1.291 | 1 | 4 |
CFCl2 | dichlorofluoromethyl radical | 1.299 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.312 | 1 | 4 |
1.312 | 1 | 5 | ||
CBrClF2 | Methane, bromochlorodifluoro- | 1.304 | 1 | 4 |
1.304 | 1 | 5 |