Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/aug-cc-pVTZ
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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 |
---|---|
1.292 | 0.149 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.101 |
Highest value | H2COO+ | dioxymethyl cation | 2.233 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.163 | 1 | 2 |
CO | Carbon monoxide | 1.126 | 1 | 2 |
CO+ | carbon monoxide cation | 1.109 | 1 | 2 |
HCO- | formyl anion | 1.234 | 1 | 3 |
HCO | Formyl radical | 1.171 | 1 | 3 |
HCO+ | Formyl cation | 1.101 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.150 | 1 | 2 |
H2CO- | formaldehyde anion | 1.278 | 1 | 2 |
H2CO | Formaldehyde | 1.201 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
HOCH | hydroxycarbene | 1.306 | 1 | 2 |
CH3O- | methoxy anion | 1.341 | 1 | 2 |
CH3O+ | Methoxy cation | 1.313 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.361 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.242 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.415 | 1 | 2 |
CH3OH | Methyl alcohol | 1.411 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.379 | 1 | 2 |
CO2 | Carbon dioxide | 1.155 | 1 | 2 |
1.155 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.170 | 1 | 2 |
1.170 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.152 | 2 | 3 |
NCO | isocyanato radical | 1.170 | 2 | 3 |
OCS | Carbonyl sulfide | 1.148 | 1 | 2 |
OCSe | Carbonyl selenide | 1.145 | 1 | 2 |
FCO | Carbonyl fluoride | 1.163 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.111 | 2 | 3 |
ClCO | carbonyl monochloride | 1.152 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.335 | 1 | 2 |
1.171 | 1 | 3 | ||
HCOO | formate neutral radical | 1.193 | 1 | 3 |
1.319 | 1 | 4 | ||
HCCO | ketenyl radical | 1.165 | 1 | 3 |
HFCO | formyl fluoride | 1.174 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.239 | 1 | 2 |
HCOOH | Formic acid | 1.334 | 1 | 2 |
1.193 | 1 | 3 | ||
C2H2O | Oxirene | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.373 | 1 | 4 |
1.373 | 1 | 5 | ||
CH2CO | Ketene | 1.156 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.225 | 2 | 5 |
1.244 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.233 | 2 | 5 |
1.246 | 1 | 2 | ||
CHONH2 | formamide | 1.205 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.388 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.339 | 1 | 2 |
BH3CO | Borane carbonyl | 1.121 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.221 | 2 | 3 |
NaOCH3 | Sodium methoxide | 1.367 | 2 | 3 |
CH2FOH | fluoromethanol | 1.373 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.202 | 1 | 3 |
C2H4O | Ethylene oxide | 1.420 | 1 | 2 |
1.420 | 1 | 3 | ||
CH2(OH)2 | methanediol | 1.398 | 1 | 2 |
1.398 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.280 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.280 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.369 | 1 | 3 |
CH3CHOH+ | acetaldehyde, protonated | 1.256 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.419 | 2 | 3 |
CH3CH2OH | Ethanol | 1.415 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.399 | 1 | 2 |
1.399 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.139 | 3 | 4 |
CF2O | Carbonic difluoride | 1.167 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.263 | 1 | 2 |
CCl2O | Phosgene | 1.170 | 1 | 2 |
C2H2O2 | Ethanedial | 1.200 | 1 | 5 |
1.200 | 2 | 6 | ||
HOCH2CN | cyanomethanol | 1.404 | 1 | 3 |
NH2COOH | Carbamic acid | 1.202 | 1 | 2 |
1.348 | 1 | 4 | ||
CH3NCO | methylisocyante | 1.169 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.429 | 1 | 2 |
CH3COF | Acetyl fluoride | 1.178 | 1 | 3 |
CH3COCl | Acetyl Chloride | 1.177 | 1 | 3 |
NH2CONH2 | Urea | 1.207 | 1 | 2 |
CH3COOH | Acetic acid | 1.205 | 2 | 3 |
1.337 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.205 | 1 | 4 |
CH3OCHO | methyl formate | 1.195 | 3 | 4 |
1.425 | 1 | 2 | ||
1.326 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.393 | 1 | 3 |
1.199 | 2 | 4 | ||
C3H4O | Cyclopropanone | 1.270 | 1 | 2 |
NH3COOH+ | protonated Carbamic acid | 1.171 | 1 | 2 |
1.304 | 1 | 4 | ||
NH2COOH2+ | Carbamic acid, O-protonated | 1.290 | 1 | 2 |
1.284 | 1 | 4 | ||
CH3CONH2 | Acetamide | 1.207 | 2 | 4 |
HCONHCH3 | N-methylformamide | 1.210 | 1 | 2 |
CH3COCH2 | Acetonyl radical | 1.224 | 1 | 2 |
CH5N2O+ | urea, N-protonated | 1.179 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.347 | 1 | 4 |
H2NCOHNH2+ | urea, protonated | 1.301 | 1 | 2 |
CH2ClCH2OH | 2-Chloroethanol | 1.415 | 1 | 4 |
C3H6O | Propylene oxide | 1.425 | 1 | 6 |
1.426 | 1 | 8 | ||
C3H6O | 2-Propen-1-ol | 1.420 | 1 | 4 |
CH3CH2CHO | Propanal | 1.205 | 3 | 4 |
C3H6O | Acetone enol | 1.363 | 2 | 4 |
HOCH2CH2NH2 | monoethanolamine | 1.408 | 3 | 4 |
CH3CHOHCH3 | Isopropyl alcohol | 1.418 | 1 | 4 |
C3H7OH | 1-Propanol | 1.417 | 3 | 4 |
CH3OC2H5 | Ethane, methoxy- | 1.393 | 1 | 2 |
1.411 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.152 | 2 | 4 |
1.152 | 3 | 5 | ||
BeCO3 | Beryllium Carbonate | 1.179 | 1 | 2 |
1.381 | 1 | 4 | ||
1.381 | 1 | 5 | ||
MgCO3 | Magnesium Carbonate | 1.197 | 1 | 2 |
1.360 | 1 | 4 | ||
1.360 | 1 | 5 | ||
C3H2O2 | Propiolic acid | 1.338 | 1 | 4 |
1.196 | 1 | 5 | ||
CHOOCHO | diformyl ether | 1.182 | 2 | 4 |
1.182 | 3 | 5 | ||
1.363 | 1 | 2 | ||
1.363 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.193 | 2 | 6 |
C3H3NO | Oxazole | 1.346 | 1 | 2 |
1.362 | 1 | 5 | ||
CH3COCCH | 3-butyn-2-one | 1.205 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.416 | 2 | 4 |
1.416 | 3 | 5 | ||
C4H10O | 1-Butanol | 1.419 | 1 | 5 |
C4H10O | 1-Propanol, 2-methyl- | 1.412 | 2 | 5 |
Na2CO3 | Sodium Carbonate | 1.336 | 1 | 2 |
1.265 | 1 | 3 | ||
1.265 | 1 | 4 | ||
C2H2O4 | Oxalic Acid | 1.316 | 1 | 3 |
1.196 | 1 | 5 | ||
1.316 | 2 | 4 | ||
1.196 | 2 | 6 | ||
C3H2O3 | vinylene carbonate | 1.181 | 1 | 2 |
1.356 | 1 | 3 | ||
1.356 | 1 | 4 | ||
1.376 | 3 | 5 | ||
1.376 | 4 | 6 | ||
CF3COO- | trifluoro acetate anion | 1.234 | 2 | 6 |
1.236 | 2 | 7 |