Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/aug-cc-pVTZ
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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 |
---|---|
1.288 | 0.182 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.086 |
Highest value | H2COO+ | dioxymethyl cation | 2.218 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.170 | 1 | 2 |
CO | Carbon monoxide | 1.118 | 1 | 2 |
CO+ | carbon monoxide cation | 1.086 | 1 | 2 |
HCO- | formyl anion | 1.227 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.144 | 1 | 2 |
H2CO- | formaldehyde anion | 1.270 | 1 | 2 |
H2CO | Formaldehyde | 1.195 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
CH3O- | methoxy anion | 1.337 | 1 | 2 |
CH3O+ | Methoxy cation | 1.309 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.236 | 1 | 2 |
NCO | isocyanato radical | 1.154 | 2 | 3 |
OCS | Carbonyl sulfide | 1.143 | 1 | 2 |
OCSe | Carbonyl selenide | 1.139 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.329 | 1 | 2 |
1.165 | 1 | 3 | ||
HCCO | ketenyl radical | 1.155 | 1 | 3 |
HCOOH | Formic acid | 1.333 | 1 | 2 |
1.189 | 1 | 3 | ||
C2H2O | Oxirene | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
CH2CO | Ketene | 1.150 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.208 | 2 | 5 |
1.235 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.218 | 2 | 5 |
1.236 | 1 | 2 | ||
CNOH3 | 1,2-oxaziridine | 1.385 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.344 | 1 | 2 |
BH3CO | Borane carbonyl | 1.116 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.216 | 2 | 3 |
CH2FOH | fluoromethanol | 1.371 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.197 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.203 | 1 | 3 |
C2H4O | Ethylene oxide | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.277 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.365 | 1 | 3 |
CH3CHOH+ | acetaldehyde, protonated | 1.251 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.415 | 2 | 3 |
C3O | Tricarbon monoxide | 1.133 | 3 | 4 |
CF2O+ | Carbonic difluoride cation | 1.262 | 1 | 2 |
C3H2O | Propadienal | 1.156 | 3 | 4 |
CH3NCO | methylisocyante | 1.164 | 3 | 4 |
NH2CONH2 | Urea | 1.207 | 1 | 2 |
NH3COOH+ | protonated Carbamic acid | 1.167 | 1 | 2 |
1.301 | 1 | 4 | ||
NH2COOH2+ | Carbamic acid, O-protonated | 1.288 | 1 | 2 |
1.281 | 1 | 4 | ||
HCONHCH3 | N-methylformamide | 1.205 | 1 | 2 |
CH5N2O+ | urea, N-protonated | 1.175 | 1 | 2 |
H2NCOHNH2+ | urea, protonated | 1.298 | 1 | 2 |
CH2ClCH2OH | 2-Chloroethanol | 1.412 | 1 | 4 |
CH3CH2CHO | Propanal | 1.197 | 3 | 4 |
C3H6O | Acetone enol | 1.360 | 2 | 4 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 1.521 | 1 | 4 |
C3O2 | Carbon suboxide | 1.146 | 2 | 4 |
1.146 | 3 | 5 | ||
BeCO3 | Beryllium Carbonate | 1.175 | 1 | 2 |
1.376 | 1 | 4 | ||
1.376 | 1 | 5 | ||
MgCO3 | Magnesium Carbonate | 1.194 | 1 | 2 |
1.355 | 1 | 4 | ||
1.355 | 1 | 5 | ||
CHOOCHO | diformyl ether | 1.178 | 2 | 4 |
1.178 | 3 | 5 | ||
1.359 | 1 | 2 | ||
1.359 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.200 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.192 | 4 | 5 |
1.432 | 2 | 3 | ||
1.325 | 3 | 4 | ||
C3H2O3 | vinylene carbonate | 1.177 | 1 | 2 |
1.352 | 1 | 3 | ||
1.352 | 1 | 4 | ||
1.374 | 3 | 5 | ||
1.374 | 4 | 6 | ||
C5H6O | Pentadienal | 1.201 | 1 | 2 |