Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=FULL/aug-cc-pVTZ
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1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.297 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.097 |
Highest value | H2COO | Dioxymethyl radical | 2.248 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.191 | 1 | 2 |
CO | Carbon monoxide | 1.141 | 1 | 2 |
CO+ | carbon monoxide cation | 1.097 | 1 | 2 |
HCO- | formyl anion | 1.248 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.163 | 1 | 2 |
H2CO- | formaldehyde anion | 1.280 | 1 | 2 |
H2CO | Formaldehyde | 1.212 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.197 | 1 | 2 |
HOCH | hydroxycarbene | 1.317 | 1 | 2 |
CH3O- | methoxy anion | 1.350 | 1 | 2 |
CH3O+ | Methoxy cation | 1.298 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.367 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.251 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.424 | 1 | 2 |
CH3OH | Methyl alcohol | 1.423 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.367 | 1 | 2 |
CO2 | Carbon dioxide | 1.172 | 1 | 2 |
1.172 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.230 | 1 | 2 |
1.124 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.163 | 2 | 3 |
NCO | isocyanato radical | 1.165 | 2 | 3 |
OCS | Carbonyl sulfide | 1.172 | 1 | 2 |
OCSe | Carbonyl selenide | 1.171 | 1 | 2 |
FCO | Carbonyl fluoride | 1.173 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.133 | 2 | 3 |
ClCO | carbonyl monochloride | 1.168 | 2 | 3 |
HCOO | formate neutral radical | 1.205 | 1 | 3 |
1.327 | 1 | 4 | ||
HCCO | ketenyl radical | 1.168 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.247 | 1 | 2 |
HCOOH | Formic acid | 1.347 | 1 | 2 |
1.205 | 1 | 3 | ||
C2H2O | Oxirene | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
CH2CO | Ketene | 1.171 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.248 | 2 | 5 |
1.297 | 1 | 2 | ||
CHONH2 | formamide | 1.218 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.404 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.347 | 1 | 2 |
BH3CO | Borane carbonyl | 1.140 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.227 | 2 | 3 |
NaOCH3 | Sodium methoxide | 1.378 | 2 | 3 |
CH2FOH | fluoromethanol | 1.379 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.215 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.203 | 1 | 3 |
C2H4O | Ethylene oxide | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
CH2(OH)2 | methanediol | 1.406 | 1 | 2 |
1.406 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.287 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.287 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.376 | 1 | 3 |
CH3CHOH+ | acetaldehyde, protonated | 1.265 | 1 | 3 |
C3O | Tricarbon monoxide | 1.165 | 3 | 4 |
CF2O+ | Carbonic difluoride cation | 1.271 | 1 | 2 |
C3H2O | Propadienal | 1.179 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.414 | 1 | 3 |
CH3NCO | methylisocyante | 1.184 | 3 | 4 |
NH2CONH2 | Urea | 1.219 | 1 | 2 |
NH3COOH+ | protonated Carbamic acid | 1.183 | 1 | 2 |
1.312 | 1 | 4 | ||
NH2COOH2+ | Carbamic acid, O-protonated | 1.298 | 1 | 2 |
1.292 | 1 | 4 | ||
HCONHCH3 | N-methylformamide | 1.221 | 1 | 2 |
CH5N2O+ | urea, N-protonated | 1.190 | 1 | 2 |
H2NCOHNH2+ | urea, protonated | 1.309 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.417 | 1 | 3 |
C3H6O | Oxetane | 1.451 | 1 | 3 |
1.451 | 1 | 4 | ||
C3O2 | Carbon suboxide | 1.176 | 2 | 4 |
1.176 | 3 | 5 | ||
BeCO3 | Beryllium Carbonate | 1.190 | 1 | 2 |
1.400 | 1 | 4 | ||
1.400 | 1 | 5 | ||
MgCO3 | Magnesium Carbonate | 1.207 | 1 | 2 |
1.377 | 1 | 4 | ||
1.377 | 1 | 5 | ||
CF3OH | trifluoromethanol | 1.345 | 1 | 2 |
CHOOCHO | diformyl ether | 1.194 | 2 | 4 |
1.194 | 3 | 5 | ||
1.378 | 1 | 2 | ||
1.378 | 1 | 3 | ||
C3H3NO | Oxazole | 1.358 | 1 | 2 |
1.370 | 1 | 5 | ||
C3H4O2 | Methyl glyoxal | 1.214 | 1 | 4 |
1.219 | 2 | 5 | ||
CH3COCCH | 3-butyn-2-one | 1.220 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.425 | 2 | 4 |
1.425 | 3 | 5 | ||
Na2CO3 | Sodium Carbonate | 1.352 | 1 | 2 |
1.275 | 1 | 3 | ||
1.275 | 1 | 4 | ||
C3H2O3 | vinylene carbonate | 1.192 | 1 | 2 |
1.371 | 1 | 3 | ||
1.371 | 1 | 4 | ||
1.381 | 3 | 5 | ||
1.381 | 4 | 6 |