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/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.27 | 1.28 | 1.29 | 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | 1.37 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.320 | 0.026 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF | Fluoromethylidyne | 1.280 |
Highest value | CH2F2 | Methane, difluoro- | 1.358 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.280 | 1 | 2 |
CF2 | Difluoromethylene | 1.304 | 1 | 2 |
1.304 | 1 | 3 | ||
HCCF | Fluoroacetylene | 1.282 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.358 | 1 | 4 |
1.358 | 1 | 5 | ||
CF2O | Carbonic difluoride | 1.315 | 2 | 3 |
1.315 | 2 | 4 | ||
CHF3 | Methane, trifluoro- | 1.335 | 1 | 3 |
1.335 | 1 | 4 | ||
1.335 | 1 | 5 |