Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G3MP2
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 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 |
---|---|
1.252 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.087 |
Highest value | C2H2O | Oxirene | 1.467 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.217 | 1 | 2 |
CO | Carbon monoxide | 1.114 | 1 | 2 |
CO+ | carbon monoxide cation | 1.098 | 1 | 2 |
HCO | Formyl radical | 1.159 | 1 | 3 |
HCO+ | Formyl cation | 1.087 | 1 | 3 |
H2CO- | formaldehyde anion | 1.284 | 1 | 2 |
H2CO | Formaldehyde | 1.184 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.212 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.359 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.232 | 1 | 2 |
CO2 | Carbon dioxide | 1.143 | 1 | 2 |
1.143 | 1 | 3 | ||
NCO | isocyanato radical | 1.160 | 2 | 3 |
OCSe | Carbonyl selenide | 1.126 | 1 | 2 |
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HCOOH | Formic acid | 1.323 | 1 | 2 |
1.182 | 1 | 3 | ||
C2H2O | Oxirene | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
CH3OO | methylperoxy radical | 1.416 | 1 | 2 |
CH3CO | Acetyl radical | 1.165 | 2 | 3 |
CH3CHO | Acetaldehyde | 1.188 | 1 | 3 |
CF2O | Carbonic difluoride | 1.157 | 1 | 2 |
C2H2O2 | Ethanedial | 1.185 | 1 | 5 |
1.185 | 2 | 6 | ||
C3H4O | Cyclopropanone | 1.179 | 1 | 2 |
CH3OCH2CN | Methoxyacetonitrile | 1.403 | 1 | 2 |
1.380 | 2 | 3 | ||
CF3OF | Trifluoromethylhypofluorite | 1.367 | 1 | 2 |
C3H6O3 | 1,3,5-Trioxane | 1.387 | 1 | 4 |
1.387 | 1 | 5 | ||
1.387 | 2 | 4 | ||
1.387 | 2 | 6 | ||
1.387 | 3 | 5 | ||
1.387 | 3 | 6 | ||
C5H10O | 3-Pentanone | 1.193 | 1 | 2 |
C5H8O2 | Acetylacetone | 1.192 | 2 | 6 |
1.192 | 3 | 7 | ||
C6H5CHO | benzaldehyde | 1.190 | 7 | 8 |