Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
ROHF/STO-3G
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.455 | 0.184 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCO | ketenyl radical | 1.175 |
Highest value | C2H3+ | vinyl cation | 2.387 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H3 | vinyl | 1.296 | 1 | 2 |
C2H3+ | vinyl cation | 2.387 | 2 | 3 |
C2H4+ | Ethylene cation | 1.430 | 1 | 2 |
C2H5 | Ethyl radical | 1.517 | 1 | 2 |
HCCO | ketenyl radical | 1.175 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.243 | 1 | 2 |
C3H3- | Propargyl anion | 1.321 | 1 | 2 |
1.260 | 2 | 3 | ||
CH3CN- | acetonitrile anion | 1.451 | 1 | 2 |
C3H5 | Allyl radical | 1.405 | 1 | 3 |
1.405 | 1 | 4 | ||
C3H3N+ | acrylonitrile cation | 1.424 | 1 | 3 |
1.432 | 3 | 5 | ||
C6H5O | phenoxy radical | 1.396 | 1 | 2 |
1.396 | 1 | 3 | ||
1.385 | 2 | 4 | ||
1.385 | 3 | 5 | ||
1.388 | 4 | 6 | ||
1.388 | 5 | 6 | ||
C6H5CH2 | benzyl radical | 1.397 | 1 | 2 |
1.397 | 1 | 6 | ||
1.476 | 1 | 7 | ||
1.384 | 2 | 3 | ||
1.387 | 3 | 4 | ||
1.387 | 4 | 5 | ||
1.384 | 5 | 6 | ||
C6H13N | cyclohexanamine | 1.544 | 1 | 2 |
1.544 | 1 | 6 | ||
1.544 | 2 | 3 | ||
1.548 | 3 | 4 | ||
1.553 | 4 | 5 | ||
1.543 | 5 | 6 | ||
C6H12O2 | Methyl pivalate | 1.548 | 1 | 2 |
1.558 | 2 | 3 | ||
1.551 | 2 | 4 | ||
1.551 | 2 | 5 |