Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/6-311G**
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1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.314 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.107 |
Highest value | H2COO+ | dioxymethyl cation | 2.282 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.234 | 1 | 2 |
CO | Carbon monoxide | 1.132 | 1 | 2 |
CO+ | carbon monoxide cation | 1.115 | 1 | 2 |
HCO- | formyl anion | 1.213 | 1 | 3 |
HCO | Formyl radical | 1.178 | 1 | 3 |
HCO+ | Formyl cation | 1.107 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.163 | 1 | 2 |
H2CO- | formaldehyde anion | 1.300 | 1 | 2 |
H2CO | Formaldehyde | 1.204 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
CH3O- | methoxy anion | 1.308 | 1 | 2 |
CH3O+ | Methoxy cation | 1.305 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.250 | 1 | 2 |
CH3OH | Methyl alcohol | 1.423 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.373 | 1 | 2 |
CO2 | Carbon dioxide | 1.164 | 1 | 2 |
1.164 | 1 | 3 | ||
NCO | isocyanato radical | 1.180 | 2 | 3 |
OCS | Carbonyl sulfide | 1.160 | 1 | 2 |
OCSe | Carbonyl selenide | 1.159 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.348 | 1 | 2 |
1.183 | 1 | 3 | ||
HCCO | ketenyl radical | 1.175 | 1 | 3 |
HCOOH | Formic acid | 1.349 | 1 | 2 |
1.202 | 1 | 3 | ||
C2H2O | Oxirene | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
CH2CO | Ketene | 1.165 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.255 | 2 | 5 |
1.267 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.282 | 2 | 5 |
1.260 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.358 | 1 | 2 |
BH3CO | Borane carbonyl | 1.135 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.226 | 2 | 3 |
CH2FOH | fluoromethanol | 1.381 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.208 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.201 | 1 | 3 |
C2H4O | Ethylene oxide | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.287 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.381 | 1 | 3 |
CH3CHOH+ | acetaldehyde, protonated | 1.269 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.434 | 2 | 3 |
CH3CH2OH | Ethanol | 1.429 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.154 | 3 | 4 |
CF2O | Carbonic difluoride | 1.174 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.265 | 1 | 2 |
C2H2O2 | Ethanedial | 1.207 | 1 | 5 |
1.207 | 2 | 6 | ||
C3H2O | Propadienal | 1.171 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.417 | 1 | 3 |
CH3NCO | methylisocyante | 1.176 | 3 | 4 |
CH2CHCHO | Acrolein | 1.213 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.358 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.421 | 1 | 3 |
CH2ClCH2OH | 2-Chloroethanol | 1.427 | 1 | 4 |
CH3COCH3 | Acetone | 1.214 | 1 | 2 |
CH3CH2CHO | Propanal | 1.209 | 3 | 4 |
C3H5OH | Cyclopropanol | 1.407 | 1 | 4 |
C3H6O | Acetone enol | 1.371 | 2 | 4 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 1.570 | 1 | 4 |
C3H7OH | 1-Propanol | 1.431 | 3 | 4 |
C3O2 | Carbon suboxide | 1.165 | 2 | 4 |
1.165 | 3 | 5 | ||
BeCO3 | Beryllium Carbonate | 1.187 | 1 | 2 |
1.402 | 1 | 4 | ||
1.402 | 1 | 5 | ||
MgCO3 | Magnesium Carbonate | 1.205 | 1 | 2 |
1.379 | 1 | 4 | ||
1.379 | 1 | 5 | ||
CHOOCHO | diformyl ether | 1.189 | 2 | 4 |
1.189 | 3 | 5 | ||
1.382 | 1 | 2 | ||
1.382 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.197 | 2 | 6 |
C3H3NO | Isoxazole | 1.344 | 3 | 5 |
C4H4O | Furan | 1.364 | 1 | 2 |
1.364 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.216 | 2 | 3 |
CH3OCH2CN | Methoxyacetonitrile | 1.428 | 1 | 2 |
1.409 | 2 | 3 | ||
HCOOC2H5 | Ethyl formate | 1.204 | 4 | 5 |
1.456 | 2 | 3 | ||
1.343 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.415 | 1 | 2 |
1.420 | 2 | 3 | ||
ClCOClCO | Oxalyl chloride | 1.183 | 1 | 3 |
1.183 | 2 | 4 | ||
C2H2O4 | Oxalic Acid | 1.327 | 1 | 3 |
1.207 | 1 | 5 | ||
1.327 | 2 | 4 | ||
1.207 | 2 | 6 | ||
C3H2O3 | vinylene carbonate | 1.189 | 1 | 2 |
1.375 | 1 | 3 | ||
1.375 | 1 | 4 | ||
1.383 | 3 | 5 | ||
1.383 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.224 | 1 | 3 |
1.311 | 1 | 5 | ||
1.224 | 2 | 4 | ||
1.311 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.369 | 1 | 5 |
1.199 | 1 | 6 | ||
1.446 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.414 | 1 | 4 |
1.414 | 1 | 5 | ||
1.414 | 2 | 4 | ||
1.414 | 2 | 6 | ||
1.414 | 3 | 5 | ||
1.414 | 3 | 6 | ||
C5H6O | Pentadienal | 1.216 | 1 | 2 |
NH(CH3)CONH(CH3) | Urea, N,N'-dimethyl- | 1.223 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.355 | 2 | 3 |
1.209 | 2 | 4 | ||
1.452 | 3 | 5 | ||
C4H8O2 | Butanoic acid | 1.361 | 1 | 5 |
1.208 | 1 | 6 | ||
C5H10O | 3-Pentanone | 1.215 | 1 | 2 |
CF3COO- | trifluoro acetate anion | 1.243 | 2 | 6 |
1.245 | 2 | 7 | ||
C5H4O2 | furfural | 1.217 | 6 | 7 |
1.352 | 1 | 2 | ||
1.376 | 1 | 4 | ||
C6H12O | Oxepane | 1.424 | 1 | 2 |
1.428 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.214 | 7 | 8 |