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/cc-pVQZ
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.249 | 0.158 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.101 |
Highest value | H2COO | Dioxymethyl radical | 2.223 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.217 | 1 | 2 |
CO | Carbon monoxide | 1.124 | 1 | 2 |
CO+ | carbon monoxide cation | 1.108 | 1 | 2 |
HCO- | formyl anion | 1.235 | 1 | 3 |
HCO | Formyl radical | 1.171 | 1 | 3 |
HCO+ | Formyl cation | 1.101 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.151 | 1 | 2 |
H2CO- | formaldehyde anion | 1.295 | 1 | 2 |
H2CO | Formaldehyde | 1.200 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
HOCH | hydroxycarbene | 1.307 | 1 | 2 |
CH3O- | methoxy anion | 1.328 | 1 | 2 |
CH3O+ | Methoxy cation | 1.313 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.361 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.242 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.383 | 1 | 2 |
CO2 | Carbon dioxide | 1.155 | 1 | 2 |
1.155 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.171 | 1 | 2 |
1.170 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.153 | 2 | 3 |
NCO | isocyanato radical | 1.171 | 2 | 3 |
OCS | Carbonyl sulfide | 1.149 | 1 | 2 |
OCSe | Carbonyl selenide | 1.145 | 1 | 2 |
FCO | Carbonyl fluoride | 1.163 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.111 | 2 | 3 |
ClCO | carbonyl monochloride | 1.152 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.337 | 1 | 2 |
1.171 | 1 | 3 | ||
HCOO | formate neutral radical | 1.193 | 1 | 3 |
1.321 | 1 | 4 | ||
HCCO | ketenyl radical | 1.165 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.240 | 1 | 2 |
HCOOH | Formic acid | 1.337 | 1 | 2 |
1.193 | 1 | 3 | ||
C2H2O | Oxirene | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
CH2CO | Ketene | 1.156 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.223 | 2 | 5 |
1.245 | 1 | 2 | ||
CHONH2 | formamide | 1.205 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.388 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.340 | 1 | 2 |
BH3CO | Borane carbonyl | 1.122 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.223 | 2 | 3 |
CH2FOH | fluoromethanol | 1.373 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.202 | 1 | 3 |
C2H4O | Ethylene oxide | 1.420 | 1 | 2 |
1.420 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.281 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.281 | 1 | 2 |
C3O | Tricarbon monoxide | 1.140 | 3 | 4 |
CF2O | Carbonic difluoride | 1.167 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.264 | 1 | 2 |
C2H2O2 | Ethanedial | 1.200 | 1 | 5 |
1.200 | 2 | 6 | ||
C3H2O | Propadienal | 1.161 | 3 | 4 |
CH2CHCHO | Acrolein | 1.205 | 1 | 4 |
C3O2 | Carbon suboxide | 1.153 | 2 | 4 |
1.153 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.337 | 3 | 5 |