Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVQZ
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.439 | 0.205 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H2 | Acetylene | 1.207 |
Highest value | C2H3+ | vinyl cation | 2.344 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.250 | 1 | 2 |
C2H+ | Ethynyl cation | 1.261 | 1 | 2 |
C2H2 | Acetylene | 1.207 | 1 | 2 |
C2H3+ | vinyl cation | 2.344 | 2 | 3 |
C2H4 | Ethylene | 1.333 | 1 | 2 |
C2H4+ | Ethylene cation | 1.423 | 1 | 2 |
C2H6 | Ethane | 1.528 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.249 | 1 | 2 |
C3H3- | Propargyl anion | 1.358 | 1 | 2 |
1.282 | 2 | 3 | ||
C3H3+ | Propargyl cation | 1.347 | 1 | 2 |
1.234 | 2 | 3 | ||
C3H3+ | cyclopropenyl cation | 1.367 | 1 | 2 |
1.367 | 1 | 3 | ||
1.367 | 2 | 3 | ||
CH3CN+ | Acetonitrile cation | 1.399 | 1 | 2 |
CH3CO+ | acetyl cation | 1.418 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.390 | 1 | 3 |
1.403 | 3 | 5 | ||
C6H12O2 | Hexanoic acid | 1.529 | 1 | 2 |
1.530 | 2 | 3 | ||
1.530 | 3 | 4 | ||
1.526 | 4 | 5 | ||
1.511 | 5 | 6 | ||
C6H12O2 | Methyl pivalate | 1.533 | 1 | 2 |
1.535 | 2 | 3 | ||
1.542 | 2 | 4 | ||
1.543 | 2 | 5 |