Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/daug-cc-pVTZ
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25 | ||||||||||||||||||||||||||||||||||
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15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.290 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.111 |
Highest value | C2H2O | Oxirene | 1.503 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCO- | formyl anion | 1.222 | 1 | 3 |
HCO | Formyl radical | 1.182 | 1 | 3 |
HCO+ | Formyl cation | 1.111 | 1 | 3 |
COH | Hydroxymethylidyne | 1.277 | 1 | 2 |
H2CO- | formaldehyde anion | 1.236 | 1 | 2 |
H2CO | Formaldehyde | 1.206 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.431 | 1 | 2 |
CH3OH | Methyl alcohol | 1.430 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.367 | 1 | 2 |
CO2 | Carbon dioxide | 1.168 | 1 | 2 |
1.168 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.166 | 1 | 2 |
OCSe | Carbonyl selenide | 1.164 | 1 | 2 |
HCCO | ketenyl radical | 1.179 | 1 | 3 |
HFCO | formyl fluoride | 1.183 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.240 | 1 | 2 |
HCOOH | Formic acid | 1.355 | 1 | 2 |
1.204 | 1 | 3 | ||
C2H2O | Oxirene | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.396 | 1 | 4 |
1.396 | 1 | 5 | ||
CH2CO | Ketene | 1.168 | 2 | 3 |
CH2CO+ | Ketene cation | 1.133 | 2 | 3 |
CHONH2 | formamide | 1.217 | 1 | 2 |
BH3CO | Borane carbonyl | 1.140 | 2 | 3 |
CH2FOH | fluoromethanol | 1.385 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.433 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.211 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.200 | 1 | 3 |
C2H4O | Ethylene oxide | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.461 | 1 | 2 |
1.461 | 1 | 3 | ||
CH3CH2OH | Ethanol | 1.437 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.418 | 1 | 2 |
1.418 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.178 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.267 | 1 | 2 |
CCl2O | Phosgene | 1.181 | 1 | 2 |
C2H2O2 | Ethanedial | 1.209 | 1 | 5 |
1.209 | 2 | 6 | ||
C2H2O2+ | Ethanedial cation | 1.163 | 1 | 5 |
1.163 | 2 | 6 | ||
C3H2O | Propadienal | 1.175 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.423 | 1 | 3 |
CH3NCO | methylisocyante | 1.180 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.439 | 1 | 2 |
CH2ClCHO | chloroacetaldehyde | 1.207 | 2 | 4 |
CH3COOH | Acetic acid | 1.210 | 2 | 3 |
1.368 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.216 | 1 | 4 |
CH3OCHO | methyl formate | 1.206 | 3 | 4 |
1.451 | 1 | 2 | ||
1.349 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.405 | 1 | 3 |
1.213 | 2 | 4 | ||
HCONHCH3 | N-methylformamide | 1.219 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.426 | 1 | 3 |
CH3COCH3 | Acetone | 1.217 | 1 | 2 |
CH3CHOHCH3 | Isopropyl alcohol | 1.443 | 1 | 4 |
C3H7OH | 1-Propanol | 1.436 | 3 | 4 |
C3O2 | Carbon suboxide | 1.169 | 2 | 4 |
1.169 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.192 | 2 | 4 |
1.192 | 3 | 5 | ||
1.389 | 1 | 2 | ||
1.389 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.204 | 2 | 6 |
C3H3NO | Isoxazole | 1.349 | 3 | 5 |
C4H4O | Furan | 1.371 | 1 | 2 |
1.371 | 1 | 3 | ||
C4H8O2 | Ethyl acetate | 1.360 | 2 | 3 |
1.212 | 2 | 4 | ||
1.455 | 3 | 5 | ||
C5H4O2 | furfural | 1.221 | 6 | 7 |
1.357 | 1 | 2 | ||
1.385 | 1 | 4 | ||
C6H5CHO | benzaldehyde | 1.217 | 7 | 8 |