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/aug-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 |
---|---|
1.258 | 0.187 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.108 |
Highest value | H2COO | Dioxymethyl radical | 2.241 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.158 | 1 | 2 |
CO | Carbon monoxide | 1.130 | 1 | 2 |
HCO- | formyl anion | 1.238 | 1 | 3 |
HCO | Formyl radical | 1.178 | 1 | 3 |
HCO+ | Formyl cation | 1.108 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.156 | 1 | 2 |
H2CO- | formaldehyde anion | 1.278 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
CH3O- | methoxy anion | 1.344 | 1 | 2 |
CH3O+ | Methoxy cation | 1.305 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.247 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.419 | 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 | 1.155 | 1 | 2 |
FCO | Carbonyl fluoride | 1.169 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.118 | 2 | 3 |
ClCO | carbonyl monochloride | 1.160 | 2 | 3 |
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.240 | 1 | 2 |
HCOOH | Formic acid | 1.342 | 1 | 2 |
1.199 | 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 |
1.267 | 1 | 2 | ||
CNOH3 | 1,2-oxaziridine | 1.396 | 1 | 3 |
BH3CO | Borane carbonyl | 1.129 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.225 | 2 | 3 |
C2H4O | Ethylene oxide | 1.428 | 1 | 2 |
1.428 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.284 | 1 | 2 |
C3O | Tricarbon monoxide | 1.150 | 3 | 4 |
CF2O | Carbonic difluoride | 1.172 | 1 | 2 |
C2H2O2 | Ethanedial | 1.206 | 1 | 5 |
1.206 | 2 | 6 | ||
C3H2O | Propadienal | 1.175 | 3 | 4 |
C3O2 | Carbon suboxide | 1.161 | 2 | 4 |
1.161 | 3 | 5 |