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/cc-pVQZ
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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 |
---|---|
1.250 | 0.162 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.099 |
Highest value | H2COO | Dioxymethyl radical | 2.219 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.213 | 1 | 2 |
CO | Carbon monoxide | 1.122 | 1 | 2 |
CO+ | carbon monoxide cation | 1.106 | 1 | 2 |
HCO- | formyl anion | 1.233 | 1 | 3 |
HCO | Formyl radical | 1.169 | 1 | 3 |
HCO+ | Formyl cation | 1.099 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.148 | 1 | 2 |
H2CO- | formaldehyde anion | 1.293 | 1 | 2 |
H2CO | Formaldehyde | 1.197 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.190 | 1 | 2 |
HOCH | hydroxycarbene | 1.303 | 1 | 2 |
CH3O- | methoxy anion | 1.326 | 1 | 2 |
CH3O+ | Methoxy cation | 1.308 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.358 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.239 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.408 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.377 | 1 | 2 |
CO2 | Carbon dioxide | 1.153 | 1 | 2 |
1.153 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.168 | 1 | 2 |
1.167 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.150 | 2 | 3 |
NCO | isocyanato radical | 1.168 | 2 | 3 |
OCS | Carbonyl sulfide | 1.146 | 1 | 2 |
OCSe | Carbonyl selenide | 1.143 | 1 | 2 |
FCO | Carbonyl fluoride | 1.161 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.108 | 2 | 3 |
ClCO | carbonyl monochloride | 1.150 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.332 | 1 | 2 |
1.169 | 1 | 3 | ||
HCOO | formate neutral radical | 1.190 | 1 | 3 |
1.317 | 1 | 4 | ||
HCCO | ketenyl radical | 1.164 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.236 | 1 | 2 |
HCOOH | Formic acid | 1.334 | 1 | 2 |
1.191 | 1 | 3 | ||
C2H2O | Oxirene | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
CH2CO | Ketene | 1.154 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.219 | 2 | 5 |
1.242 | 1 | 2 | ||
CHONH2 | formamide | 1.203 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.385 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.337 | 1 | 2 |
BH3CO | Borane carbonyl | 1.119 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.219 | 2 | 3 |
CH3CHO | Acetaldehyde | 1.200 | 1 | 3 |
C2H4O | Ethylene oxide | 1.417 | 1 | 2 |
1.417 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.278 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.277 | 1 | 2 |
C3O | Tricarbon monoxide | 1.138 | 3 | 4 |
CF2O | Carbonic difluoride | 1.165 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.261 | 1 | 2 |
C3H2O | Propadienal | 1.160 | 3 | 4 |
CH2CHCHO | Acrolein | 1.202 | 1 | 4 |
CH3CH2CHO | Propanal | 1.200 | 3 | 4 |