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)=FULL/cc-pVQZ
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1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.351 | 0.200 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.197 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.694 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.242 | 1 | 2 |
C2+ | carbon diatomic cation | 1.403 | 1 | 2 |
C2H- | Ethynyl anion | 1.246 | 1 | 2 |
C2H | Ethynyl radical | 1.205 | 1 | 2 |
C2H2 | Acetylene | 1.204 | 1 | 2 |
C2H2+ | acetylene cation | 1.249 | 1 | 2 |
C2H3- | vinyl anion | 1.359 | 1 | 2 |
C2H3 | vinyl | 1.307 | 1 | 2 |
C2H3+ | vinyl cation | 1.224 | 2 | 3 |
C2H4 | Ethylene | 1.331 | 1 | 2 |
C2H4+ | Ethylene cation | 1.397 | 1 | 2 |
C2H5- | Ethyl anion | 1.537 | 1 | 2 |
C2H6 | Ethane | 1.522 | 1 | 2 |
C2H6+ | ethane cation | 1.428 | 1 | 2 |
C3 | carbon trimer | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
SiC2 | Silicon dicarbide | 1.270 | 2 | 3 |
CCO | Dicarbon monoxide | 1.363 | 1 | 2 |
HCCO | ketenyl radical | 1.297 | 1 | 2 |
HCCF | Fluoroacetylene | 1.197 | 1 | 2 |
C2H2O | Oxirene | 1.268 | 2 | 3 |
CH2CO | Ketene | 1.313 | 1 | 2 |
CH2CS | Thioketene | 1.310 | 1 | 2 |
CH3CN | Acetonitrile | 1.458 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.694 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.278 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.322 | 1 | 2 |
CH3CCH | propyne | 1.458 | 1 | 2 |
1.205 | 2 | 3 | ||
CH2CCH2 | allene | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
C3H4 | cyclopropene | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
1.294 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.498 | 1 | 2 |
C2H4O | Ethylene oxide | 1.461 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.458 | 2 | 3 |
C2H4S | Thiirane | 1.479 | 2 | 3 |
C3H5 | Allyl radical | 1.381 | 1 | 3 |
1.381 | 1 | 4 | ||
CH2CHCH3 | Propene | 1.495 | 1 | 2 |
1.332 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.519 | 1 | 2 |
C3H8 | Propane | 1.522 | 1 | 2 |
1.522 | 1 | 3 | ||
C4 | Carbon tetramer | 1.289 | 1 | 2 |
1.309 | 1 | 3 | ||
1.309 | 2 | 4 | ||
C2N2 | Cyanogen | 1.383 | 1 | 2 |
C3O | Tricarbon monoxide | 1.273 | 1 | 2 |
HNCCNH | Ethenediimine | 1.303 | 1 | 2 |
C2H2O2 | Ethanedial | 1.514 | 1 | 2 |
C3H2O | Propadienal | 1.328 | 1 | 2 |
1.303 | 2 | 3 | ||
C4H4 | cyclobutadiene | 1.565 | 1 | 2 |
1.341 | 1 | 3 | ||
1.341 | 2 | 4 | ||
1.565 | 3 | 4 | ||
CH2CHCHO | Acrolein | 1.471 | 1 | 2 |
1.335 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.498 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.491 | 1 | 2 |
1.330 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.273 | 1 | 2 |
1.273 | 1 | 3 |