Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=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 | 1.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.422 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C4F2 | difluorobutadiyne | 1.211 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.714 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.257 | 1 | 2 |
C2H2+ | acetylene cation | 1.253 | 1 | 2 |
C2H3 | vinyl | 1.287 | 1 | 2 |
C2H3+ | vinyl cation | 1.230 | 2 | 3 |
C3 | carbon trimer | 1.311 | 1 | 2 |
1.311 | 1 | 3 | ||
HCCO | ketenyl radical | 1.319 | 1 | 2 |
C2H2O | Oxirene | 1.274 | 2 | 3 |
CH2CO | Ketene | 1.319 | 1 | 2 |
CH2CS | Thioketene | 1.319 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.571 | 1 | 2 |
CH3CN | Acetonitrile | 1.463 | 1 | 2 |
CHNCH2 | 2H-Azirine | 1.444 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.714 | 2 | 3 |
CHNHCH | 1H-Azirine | 1.283 | 2 | 3 |
HCCNH2 | Ethynamine | 1.213 | 1 | 2 |
CH2COH+ | ketene, protonated | 1.283 | 1 | 2 |
C2H3I | Vinyl iodide | 1.334 | 1 | 2 |
CH3CCH | propyne | 1.463 | 1 | 2 |
1.214 | 2 | 3 | ||
C3H4 | cyclopropene | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
1.300 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.503 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.502 | 1 | 2 |
C2H4O | Ethylene oxide | 1.466 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.461 | 2 | 3 |
C2H4S | Thiirane | 1.485 | 2 | 3 |
C2H5I | Ethyl iodide | 1.516 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.524 | 1 | 2 |
CH3CHCH3 | Isopropyl radical | 1.491 | 1 | 2 |
1.491 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.491 | 1 | 2 |
1.528 | 2 | 3 | ||
C3H8 | Propane | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
C4 | Carbon tetramer | 1.295 | 1 | 2 |
1.311 | 1 | 3 | ||
1.311 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.315 | 1 | 2 |
C3H2O | Propadienal | 1.338 | 1 | 2 |
1.318 | 2 | 3 | ||
HOCH2CN | cyanomethanol | 1.477 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.503 | 1 | 2 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.511 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.499 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.495 | 1 | 2 |
1.335 | 2 | 3 | ||
H2NCHCHNH2 | diaminoethylene | 1.340 | 1 | 2 |
CH3CH2CHO | Propanal | 1.521 | 1 | 2 |
1.507 | 2 | 3 | ||
CH3CHFCH3 | 2-Fluoropropane | 1.512 | 1 | 4 |
1.512 | 1 | 5 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.512 | 1 | 2 |
1.525 | 2 | 3 | ||
CH3CH2CH2CH3 | Butane | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.526 | 2 | 4 | ||
C3O2 | Carbon suboxide | 1.280 | 1 | 2 |
1.280 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.531 | 1 | 2 |
CH2ClCCCl | 1,3-dichloropropyne | 1.216 | 1 | 2 |
1.454 | 2 | 3 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.214 | 1 | 2 |
1.450 | 2 | 3 | ||
C2H2N2O | Furazan | 1.415 | 4 | 5 |
C3H3NS | Thiazole | 1.373 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.510 | 1 | 2 |
C5H4 | pentatetraene | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
1.321 | 2 | 4 | ||
1.321 | 3 | 5 | ||
C4H4Se | selenophene | 1.370 | 2 | 4 |
1.370 | 3 | 5 | ||
1.427 | 4 | 5 | ||
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.342 | 1 | 2 |
1.461 | 2 | 3 | ||
1.341 | 3 | 4 | ||
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 | 1.374 | 1 | 2 |
1.211 | 1 | 3 | ||
1.211 | 2 | 4 | ||
C2ClF3 | Ethene, chlorotrifluoro- | 1.332 | 1 | 2 |
C2Br4 | tetrabromoethene | 1.350 | 1 | 2 |
C3H2O3 | vinylene carbonate | 1.334 | 5 | 6 |
C6H6 | Prismane | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
1.555 | 1 | 4 | ||
1.524 | 2 | 3 | ||
1.555 | 2 | 6 | ||
1.555 | 3 | 5 | ||
1.524 | 4 | 5 | ||
1.524 | 4 | 6 | ||
1.524 | 5 | 6 | ||
C6H6 | 1,2,4,5-Hexatetraene | 1.467 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 2 | 4 | ||
1.312 | 3 | 5 | ||
1.312 | 4 | 6 | ||
C5H10O | 3-Pentanone | 1.518 | 2 | 3 |
1.518 | 2 | 4 | ||
1.521 | 3 | 5 | ||
1.521 | 4 | 6 | ||
CH(CN)3 | tricyanomethane | 1.474 | 1 | 3 |
1.474 | 1 | 4 | ||
1.474 | 1 | 5 |