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(T)/aug-cc-pVQZ
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
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12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.238 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.109 |
Highest value | CH3OH2+ | Methanol, protonated | 1.512 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.162 | 1 | 2 |
CO | Carbon monoxide | 1.132 | 1 | 2 |
CO+ | carbon monoxide cation | 1.115 | 1 | 2 |
HCO- | formyl anion | 1.240 | 1 | 3 |
HCO | Formyl radical | 1.179 | 1 | 3 |
HCO+ | Formyl cation | 1.109 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.158 | 1 | 2 |
H2CO- | formaldehyde anion | 1.280 | 1 | 2 |
H2CO | Formaldehyde | 1.208 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.195 | 1 | 2 |
HOCH | hydroxycarbene | 1.315 | 1 | 2 |
CH3O- | methoxy anion | 1.347 | 1 | 2 |
CH3O+ | Methoxy cation | 1.308 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.249 | 1 | 2 |
CH3OH2+ | Methanol, protonated | 1.512 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.232 | 1 | 2 |
1.232 | 1 | 3 | ||
CO2 | Carbon dioxide | 1.163 | 1 | 2 |
1.163 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.161 | 2 | 3 |
NCO | isocyanato radical | 1.177 | 2 | 3 |
OCS | Carbonyl sulfide | 1.159 | 1 | 2 |
OCSe | Carbonyl selenide | 1.156 | 1 | 2 |
FCO | Carbonyl fluoride | 1.170 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.120 | 2 | 3 |
ClCO | carbonyl monochloride | 1.160 | 2 | 3 |
HCOO | formate neutral radical | 1.232 | 1 | 3 |
1.278 | 1 | 4 | ||
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HCOOH | Formic acid | 1.344 | 1 | 2 |
1.200 | 1 | 3 | ||
C2H2O | Oxirene | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
CH2CO | Ketene | 1.164 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.398 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.346 | 1 | 2 |
BH3CO | Borane carbonyl | 1.130 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.228 | 2 | 3 |
CH2FOH | fluoromethanol | 1.378 | 1 | 3 |
C2H4O | Ethylene oxide | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.286 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.286 | 1 | 2 |
C3O | Tricarbon monoxide | 1.151 | 3 | 4 |
CF2O | Carbonic difluoride | 1.173 | 1 | 2 |
C2H2O2 | Ethanedial | 1.208 | 1 | 5 |
1.208 | 2 | 6 | ||
C3H2O | Propadienal | 1.177 | 3 | 4 |
NH2CONH2 | Urea | 1.218 | 1 | 2 |
C3O2 | Carbon suboxide | 1.163 | 2 | 4 |
1.163 | 3 | 5 |