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 |
CCSD(T)/Def2TZVPP
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.288 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.112 |
Highest value | C2H2O | Oxirene | 1.501 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO+ | carbon monoxide cation | 1.118 | 1 | 2 |
HCO- | formyl anion | 1.245 | 1 | 3 |
HCO | Formyl radical | 1.181 | 1 | 3 |
HCO+ | Formyl cation | 1.112 | 1 | 3 |
H2CO- | formaldehyde anion | 1.303 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.199 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.385 | 1 | 2 |
NCO | isocyanato radical | 1.180 | 2 | 3 |
OCS | Carbonyl sulfide | 1.161 | 1 | 2 |
OCSe | Carbonyl selenide | 1.159 | 1 | 2 |
HCCO | ketenyl radical | 1.174 | 1 | 3 |
HCOOH | Formic acid | 1.354 | 1 | 2 |
1.195 | 1 | 3 | ||
C2H2O | Oxirene | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
CH2CO | Ketene | 1.166 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.357 | 1 | 2 |
BH3CO | Borane carbonyl | 1.132 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.230 | 2 | 3 |
CH2FOH | fluoromethanol | 1.380 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.211 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.203 | 1 | 3 |
C2H4O | Ethylene oxide | 1.433 | 1 | 2 |
1.433 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.288 | 1 | 2 |
CF2O | Carbonic difluoride | 1.175 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.271 | 1 | 2 |
C2H2O2 | Ethanedial | 1.210 | 1 | 5 |
1.210 | 2 | 6 | ||
C3H2O | Propadienal | 1.170 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.412 | 1 | 3 |
CH3NCO | methylisocyante | 1.177 | 3 | 4 |
CH2CHCHO | Acrolein | 1.215 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.357 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.418 | 1 | 3 |
CH3CH2CHO | Propanal | 1.212 | 3 | 4 |
C3O2 | Carbon suboxide | 1.165 | 2 | 4 |
1.165 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.191 | 2 | 4 |
1.191 | 3 | 5 | ||
1.377 | 1 | 2 | ||
1.377 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.202 | 2 | 6 |
C4H10O | Methyl propyl ether | 1.413 | 1 | 2 |
1.415 | 2 | 3 | ||
C3H6O3 | 1,3,5-Trioxane | 1.409 | 1 | 4 |
1.409 | 1 | 5 | ||
1.409 | 2 | 4 | ||
1.409 | 2 | 6 | ||
1.409 | 3 | 5 | ||
1.409 | 3 | 6 | ||
C5H10O | 3-Pentanone | 1.216 | 1 | 2 |