Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
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40 | ||||||||||||||||||||||||||||||||||
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30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.298 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.117 |
Highest value | CH3OH- | Methyl alcohol anion | 1.916 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.135 | 1 | 2 |
CO+ | carbon monoxide cation | 1.117 | 1 | 2 |
HCO | Formyl radical | 1.166 | 1 | 3 |
HCO+ | Formyl cation | 1.121 | 1 | 3 |
H2CO- | formaldehyde anion | 1.271 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.183 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.916 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.320 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.228 | 1 | 2 |
1.228 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
NCO- | cyanate | 1.235 | 2 | 3 |
NCO | isocyanato radical | 1.185 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.148 | 1 | 2 |
OCSe | Carbonyl selenide | 1.159 | 1 | 2 |
HOCO+ | Hydrocarboxyl cation | 1.281 | 1 | 2 |
1.139 | 1 | 3 | ||
HCCO | ketenyl radical | 1.193 | 1 | 3 |
HFCO | formyl fluoride | 1.202 | 1 | 2 |
HCOOH | Formic acid | 1.351 | 1 | 2 |
1.207 | 1 | 3 | ||
C2H2O | Oxirene | 1.455 | 1 | 2 |
1.455 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.390 | 1 | 4 |
1.390 | 1 | 5 | ||
CH2CO+ | Ketene cation | 1.136 | 2 | 3 |
CHONH2 | formamide | 1.216 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.349 | 1 | 2 |
BH3CO | Borane carbonyl | 1.142 | 2 | 3 |
CH2FOH | fluoromethanol | 1.385 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.389 | 1 | 3 |
C2H4O | Ethylene oxide | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.310 | 1 | 2 |
CH3OCH3 | Dimethyl ether | 1.405 | 1 | 2 |
1.405 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.199 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.276 | 1 | 2 |
CCl2O | Phosgene | 1.198 | 1 | 2 |
COBr2 | Carbonic dibromide | 1.169 | 1 | 2 |
HCO3- | bicarbonate anion | 1.385 | 1 | 2 |
1.243 | 1 | 4 | ||
1.255 | 1 | 5 | ||
C2H2O2 | Ethanedial | 1.207 | 1 | 5 |
1.207 | 2 | 6 | ||
C2H2O2+ | Ethanedial cation | 1.151 | 1 | 5 |
1.151 | 2 | 6 | ||
C3H2O | Propadienal | 1.178 | 3 | 4 |
CH3NCO | methylisocyante | 1.180 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.419 | 1 | 2 |
CH2ClCHO | chloroacetaldehyde | 1.208 | 2 | 4 |
CH3COOH | Acetic acid | 1.218 | 2 | 3 |
1.355 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.210 | 1 | 4 |
CH3OCHO | methyl formate | 1.413 | 1 | 2 |
1.209 | 3 | 4 | ||
1.356 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.400 | 1 | 3 |
1.210 | 2 | 4 | ||
HCONHCH3 | N-methylformamide | 1.219 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.398 | 1 | 3 |
CH3COCH3- | acetone anion | 1.282 | 1 | 2 |
CH3COCH3 | Acetone | 1.216 | 1 | 2 |
C3H6O | Oxetane | 1.453 | 1 | 3 |
1.453 | 1 | 4 | ||
C3H7OH | 1-Propanol | 1.409 | 3 | 4 |
C3O2+ | Carbon suboxide cation | 1.150 | 2 | 4 |
1.150 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.202 | 2 | 4 |
1.202 | 3 | 5 | ||
1.373 | 1 | 2 | ||
1.373 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.205 | 2 | 6 |
C3H3NO | Isoxazole | 1.364 | 3 | 5 |
C4H4O | Furan | 1.378 | 1 | 2 |
1.378 | 1 | 3 | ||
C4H4O+ | Furan cation | 1.368 | 1 | 2 |
1.368 | 1 | 3 | ||
CHOCHCHCH3 | 2-Butenal | 1.211 | 4 | 5 |
C3H2O3 | vinylene carbonate | 1.201 | 1 | 2 |
1.385 | 1 | 3 | ||
1.385 | 1 | 4 | ||
1.396 | 3 | 5 | ||
1.396 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.373 | 1 | 5 |
1.207 | 1 | 6 | ||
1.429 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.410 | 1 | 4 |
1.410 | 1 | 5 | ||
1.410 | 2 | 4 | ||
1.410 | 2 | 6 | ||
1.410 | 3 | 5 | ||
1.410 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.364 | 2 | 3 |
1.216 | 2 | 4 | ||
1.429 | 3 | 5 | ||
C5H10O | 3-Pentanone | 1.215 | 1 | 2 |
C6H12O | Oxepane | 1.412 | 1 | 2 |
1.413 | 1 | 7 | ||
C3H7OC3H7 | di-n-propyl ether | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
C6H5CHO | benzaldehyde | 1.210 | 7 | 8 |