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/Def2TZVPP
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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 |
---|---|
1.418 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.201 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.697 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.250 | 1 | 2 |
C2H2+ | acetylene cation | 1.252 | 1 | 2 |
C2H3 | vinyl | 1.313 | 1 | 2 |
C2H3+ | vinyl cation | 1.227 | 2 | 3 |
C3 | carbon trimer | 1.299 | 1 | 2 |
1.299 | 1 | 3 | ||
SiC2 | Silicon dicarbide | 1.277 | 2 | 3 |
HCCO | ketenyl radical | 1.305 | 1 | 2 |
HCCF | Fluoroacetylene | 1.201 | 1 | 2 |
C2H2O | Oxirene | 1.272 | 2 | 3 |
CH2CO | Ketene | 1.317 | 1 | 2 |
CH2CS | Thioketene | 1.316 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.570 | 1 | 2 |
CH3CN | Acetonitrile | 1.464 | 1 | 2 |
CHNCH2 | 2H-Azirine | 1.440 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.697 | 2 | 3 |
CHNHCH | 1H-Azirine | 1.281 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.282 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.326 | 1 | 2 |
C2H3I | Vinyl iodide | 1.332 | 1 | 2 |
CH3CCH | propyne | 1.464 | 1 | 2 |
1.209 | 2 | 3 | ||
CH2CCH2 | allene | 1.311 | 1 | 2 |
1.311 | 1 | 3 | ||
C3H4 | cyclopropene | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
1.299 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.503 | 1 | 2 |
C2H4O | Ethylene oxide | 1.467 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.463 | 2 | 3 |
C2H4S | Thiirane | 1.485 | 2 | 3 |
C2H5Br | Ethyl bromide | 1.515 | 1 | 2 |
C2H5I | Ethyl iodide | 1.517 | 1 | 2 |
CH2CHCH3 | Propene | 1.500 | 1 | 2 |
1.336 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.522 | 1 | 2 |
C3H8 | Propane | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
C4 | Carbon tetramer | 1.293 | 1 | 2 |
1.313 | 1 | 3 | ||
1.313 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.311 | 1 | 2 |
C2H2O2 | Ethanedial | 1.520 | 1 | 2 |
C3H2O | Propadienal | 1.335 | 1 | 2 |
1.314 | 2 | 3 | ||
HOCH2CN | cyanomethanol | 1.479 | 1 | 2 |
CH2CHCHO | Acrolein | 1.476 | 1 | 2 |
1.340 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.502 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.503 | 1 | 2 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.509 | 1 | 2 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.511 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.531 | 1 | 2 |
1.468 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.499 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.508 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.496 | 1 | 2 |
1.334 | 2 | 3 | ||
H2NCHCHNH2 | diaminoethylene | 1.339 | 1 | 2 |
CH3CH2CHO | Propanal | 1.521 | 1 | 2 |
1.507 | 2 | 3 | ||
CH3CHFCH3 | 2-Fluoropropane | 1.513 | 1 | 4 |
1.513 | 1 | 5 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.512 | 1 | 2 |
1.526 | 2 | 3 | ||
CH2CHCH2CH3 | 1-Butene | 1.531 | 1 | 2 |
1.501 | 2 | 3 | ||
1.337 | 3 | 4 | ||
CH3CH2CH2CH3 | Butane | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.526 | 2 | 4 | ||
C3O2 | Carbon suboxide | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.529 | 1 | 2 |
CH2ClCCCl | 1,3-dichloropropyne | 1.209 | 1 | 2 |
1.456 | 2 | 3 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.208 | 1 | 2 |
1.453 | 2 | 3 | ||
C2H2N2O | Furazan | 1.421 | 4 | 5 |
C3H3NO | Isoxazole | 1.424 | 1 | 2 |
1.357 | 1 | 3 | ||
C3H3NS | Thiazole | 1.367 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.510 | 1 | 2 |
C5H4 | pentatetraene | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
1.319 | 2 | 4 | ||
1.319 | 3 | 5 | ||
C4H5N | Pyrrole | 1.377 | 3 | 5 |
1.377 | 4 | 6 | ||
1.426 | 5 | 6 | ||
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.340 | 1 | 2 |
1.463 | 2 | 3 | ||
1.339 | 3 | 4 | ||
CH2FCH2CH2F | 1,3-difluoropropane | 1.513 | 1 | 2 |
1.513 | 1 | 3 | ||
C5H8 | Bicyclo[1.1.1]pentane | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
1.554 | 1 | 4 | ||
1.554 | 2 | 5 | ||
1.554 | 3 | 5 | ||
1.554 | 4 | 5 | ||
C4F2 | difluorobutadiyne | 1.378 | 1 | 2 |
1.204 | 1 | 3 | ||
1.204 | 2 | 4 | ||
C2ClF3 | Ethene, chlorotrifluoro- | 1.330 | 1 | 2 |
C2Br4 | tetrabromoethene | 1.343 | 1 | 2 |
C3H2O3 | vinylene carbonate | 1.331 | 5 | 6 |
C6H6 | Prismane | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
1.556 | 1 | 4 | ||
1.524 | 2 | 3 | ||
1.556 | 2 | 6 | ||
1.556 | 3 | 5 | ||
1.524 | 4 | 5 | ||
1.524 | 4 | 6 | ||
1.524 | 5 | 6 | ||
C6H6 | 1,2,4,5-Hexatetraene | 1.469 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 2 | 4 | ||
1.311 | 3 | 5 | ||
1.311 | 4 | 6 | ||
CH(CN)3 | tricyanomethane | 1.476 | 1 | 3 |
1.476 | 1 | 4 | ||
1.476 | 1 | 5 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.338 | 1 | 2 |
1.432 | 1 | 4 | ||
1.432 | 1 | 5 | ||
C2Cl6 | hexachloroethane | 1.577 | 1 | 2 |