Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/3-21G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.267 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.166 |
Highest value | H2OCH3OH | water methanol dimer | 1.498 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.166 | 1 | 2 |
H2CO | Formaldehyde | 1.249 | 1 | 2 |
CO2 | Carbon dioxide | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.185 | 1 | 2 |
CH3CO | Acetyl radical | 1.219 | 2 | 3 |
H2OH2CO | water formaldehyde dimer | 1.257 | 3 | 5 |
H2OCH3OH | water methanol dimer | 1.498 | 3 | 6 |
HCOOHH2O | Formic acid water dimer | 1.254 | 4 | 5 |
1.360 | 2 | 4 | ||
H2OHCOOH | Water formic acid dimer 2 | 1.382 | 5 | 6 |
1.242 | 3 | 5 |