Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/cc-pVQZ
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 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.284 | 0.221 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.107 |
Highest value | H2COO+ | dioxymethyl cation | 2.246 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.222 | 1 | 2 |
CO | Carbon monoxide | 1.130 | 1 | 2 |
HCO- | formyl anion | 1.239 | 1 | 3 |
HCO | Formyl radical | 1.177 | 1 | 3 |
HCO+ | Formyl cation | 1.107 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.156 | 1 | 2 |
H2CO- | formaldehyde anion | 1.298 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
CH3O- | methoxy anion | 1.328 | 1 | 2 |
CH3O+ | Methoxy cation | 1.305 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.363 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.246 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.415 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.373 | 1 | 2 |
CCO | Dicarbon monoxide | 1.160 | 2 | 3 |
NCO | isocyanato radical | 1.176 | 2 | 3 |
OCS | Carbonyl sulfide | 1.157 | 1 | 2 |
OCSe | Carbonyl selenide | 1.154 | 1 | 2 |
FCO | Carbonyl fluoride | 1.169 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.118 | 2 | 3 |
ClCO | carbonyl monochloride | 1.159 | 2 | 3 |
HCCO | ketenyl radical | 1.171 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.240 | 1 | 2 |
HCOOH | Formic acid | 1.341 | 1 | 2 |
1.198 | 1 | 3 | ||
C2H2O | Oxirene | 1.494 | 1 | 2 |
1.494 | 1 | 3 | ||
CH2CO | Ketene | 1.162 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.241 | 2 | 5 |
1.269 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.246 | 2 | 5 |
1.254 | 1 | 2 | ||
CNOH3 | 1,2-oxaziridine | 1.393 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.351 | 1 | 2 |
BH3CO | Borane carbonyl | 1.128 | 2 | 3 |
CH3CHO | Acetaldehyde | 1.207 | 1 | 3 |
C2H4O | Ethylene oxide | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.283 | 1 | 2 |
C3O | Tricarbon monoxide | 1.150 | 3 | 4 |
CF2O | Carbonic difluoride | 1.171 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.265 | 1 | 2 |
C2H2O2 | Ethanedial | 1.206 | 1 | 5 |
1.206 | 2 | 6 | ||
CH3NCO | methylisocyante | 1.173 | 3 | 4 |
NH2CONH2 | Urea | 1.216 | 1 | 2 |
CH2CHCHO | Acrolein | 1.210 | 1 | 4 |
C3O2 | Carbon suboxide | 1.161 | 2 | 4 |
1.161 | 3 | 5 |