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/TZVP
9 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.389 | 0.271 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3+ | Trifluoromethyl cation | 1.208 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.137 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.256 | 1 | 2 |
CH2F | fluoromethyl radical | 1.327 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.253 | 1 | 2 |
FCO | Carbonyl fluoride | 1.293 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.225 | 1 | 3 |
CHF2 | difluoromethyl radical | 1.308 | 1 | 3 |
1.308 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.310 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.324 | 1 | 3 |
CF2O+ | Carbonic difluoride cation | 2.137 | 1 | 3 |
2.137 | 1 | 4 | ||
CF3- | Trifluoromethyl anion | 1.399 | 1 | 2 |
1.399 | 1 | 3 | ||
1.399 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.208 | 1 | 2 |
1.208 | 1 | 3 | ||
1.208 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.300 | 1 | 2 |