Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-311+G(3df,2p)
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1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.430 | 0.128 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C4F2 | difluorobutadiyne | 1.212 |
Highest value | C5H6 | Propellane | 2.243 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.260 | 1 | 2 |
C2H2 | Acetylene | 1.213 | 1 | 2 |
C2H2+ | acetylene cation | 1.255 | 1 | 2 |
C2H3 | vinyl | 1.289 | 1 | 2 |
C2H3+ | vinyl cation | 1.231 | 2 | 3 |
C2H4 | Ethylene | 1.338 | 1 | 2 |
C2H4+ | Ethylene cation | 1.411 | 1 | 2 |
C2H6 | Ethane | 1.531 | 1 | 2 |
C3 | carbon trimer | 1.313 | 1 | 2 |
1.313 | 1 | 3 | ||
HCCO | ketenyl radical | 1.323 | 1 | 2 |
HCCBr | bromoacetylene | 1.216 | 1 | 2 |
C2H2O | Oxirene | 1.275 | 2 | 3 |
CH2CO | Ketene | 1.321 | 1 | 2 |
CH2CS | Thioketene | 1.321 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.472 | 1 | 2 |
CH3CN | Acetonitrile | 1.465 | 1 | 2 |
CHNCH2 | 2H-Azirine | 1.445 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.715 | 2 | 3 |
CHNHCH | 1H-Azirine | 1.284 | 2 | 3 |
HCCNH2 | Ethynamine | 1.215 | 1 | 2 |
CH2COH+ | ketene, protonated | 1.284 | 1 | 2 |
CH3CCH | propyne | 1.465 | 1 | 2 |
1.215 | 2 | 3 | ||
C3H4 | cyclopropene | 1.514 | 1 | 2 |
1.514 | 1 | 3 | ||
1.302 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.506 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.506 | 1 | 2 |
C2H4O | Ethylene oxide | 1.466 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.462 | 2 | 3 |
C2H4S | Thiirane | 1.485 | 2 | 3 |
CH2CH2Cl | 2-chloroethyl radical | 1.473 | 1 | 2 |
C3H5 | Allyl radical | 1.379 | 1 | 3 |
1.379 | 1 | 4 | ||
C3H6 | Cyclopropane | 1.510 | 1 | 2 |
1.510 | 1 | 3 | ||
1.510 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.502 | 1 | 2 |
1.339 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.526 | 1 | 2 |
CH3CHCH3 | Isopropyl radical | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
CH3CHCH3+ | Isopropyl cation | 1.439 | 1 | 3 |
1.439 | 1 | 4 | ||
C3H8 | Propane | 1.529 | 1 | 2 |
1.529 | 1 | 3 | ||
C4 | Carbon tetramer | 1.297 | 1 | 2 |
1.313 | 1 | 3 | ||
1.313 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.321 | 1 | 2 |
C3H2O | Propadienal | 1.341 | 1 | 2 |
1.320 | 2 | 3 | ||
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1.333 | 1 | 2 |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1.332 | 1 | 2 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.331 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.480 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.505 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.502 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.511 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.498 | 1 | 2 |
1.337 | 2 | 3 | ||
H2NCHCHNH2 | diaminoethylene | 1.342 | 1 | 2 |
CH3CH2CHO | Propanal | 1.524 | 1 | 2 |
1.510 | 2 | 3 | ||
C3H6O | Acetone enol | 1.496 | 1 | 2 |
1.342 | 2 | 3 | ||
CH3CHFCH3 | 2-Fluoropropane | 1.516 | 1 | 4 |
1.516 | 1 | 5 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.514 | 1 | 2 |
1.530 | 2 | 3 | ||
CH2CHCH2CH3 | 1-Butene | 1.534 | 1 | 2 |
1.502 | 2 | 3 | ||
1.340 | 3 | 4 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.530 | 1 | 2 |
1.531 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.216 | 1 | 2 |
1.456 | 2 | 3 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.215 | 1 | 2 |
1.452 | 2 | 3 | ||
C2H2N2O | Furazan | 1.417 | 4 | 5 |
C3H3NS | Thiazole | 1.375 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.514 | 1 | 2 |
C5H4 | pentatetraene | 1.283 | 1 | 2 |
1.283 | 1 | 3 | ||
1.323 | 2 | 4 | ||
1.323 | 3 | 5 | ||
CH3COCCH | 3-butyn-2-one | 1.510 | 1 | 2 |
1.466 | 2 | 4 | ||
1.218 | 4 | 5 | ||
C4H4Se | selenophene | 1.373 | 2 | 4 |
1.373 | 3 | 5 | ||
1.429 | 4 | 5 | ||
C5H6 | Propellane | 1.522 | 1 | 2 |
1.522 | 1 | 5 | ||
1.522 | 2 | 3 | ||
1.601 | 2 | 5 | ||
2.243 | 3 | 4 | ||
1.522 | 3 | 5 | ||
1.522 | 4 | 5 | ||
C5H8 | Bicyclo[1.1.1]pentane | 1.556 | 1 | 2 |
1.556 | 1 | 3 | ||
1.556 | 1 | 4 | ||
1.556 | 2 | 5 | ||
1.556 | 3 | 5 | ||
1.556 | 4 | 5 | ||
C4H10O | Methyl propyl ether | 1.518 | 3 | 4 |
1.529 | 4 | 5 | ||
C4H9SH | 1-Butanethiol | 1.527 | 2 | 3 |
1.530 | 3 | 4 | ||
1.529 | 4 | 5 | ||
C4F2 | difluorobutadiyne | 1.376 | 1 | 2 |
1.212 | 1 | 3 | ||
1.212 | 2 | 4 | ||
C2ClF3 | Ethene, chlorotrifluoro- | 1.334 | 1 | 2 |
C2Br4 | tetrabromoethene | 1.355 | 1 | 2 |
C3H2O3 | vinylene carbonate | 1.336 | 5 | 6 |
C6H6 | Prismane | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
1.558 | 1 | 4 | ||
1.527 | 2 | 3 | ||
1.558 | 2 | 6 | ||
1.558 | 3 | 5 | ||
1.527 | 4 | 5 | ||
1.527 | 4 | 6 | ||
1.527 | 5 | 6 | ||
C6H6 | 1,2,4,5-Hexatetraene | 1.469 | 1 | 2 |
1.321 | 1 | 3 | ||
1.321 | 2 | 4 | ||
1.314 | 3 | 5 | ||
1.314 | 4 | 6 | ||
C5H6O | Pentadienal | 1.469 | 1 | 3 |
1.352 | 3 | 4 | ||
1.454 | 4 | 5 | ||
1.346 | 5 | 6 | ||
C5H10O | 3-Pentanone | 1.522 | 2 | 3 |
1.522 | 2 | 4 | ||
1.525 | 3 | 5 | ||
1.525 | 4 | 6 | ||
C6H4Cl2 | 1,4-dichlorobenzene | 1.397 | 1 | 3 |
1.397 | 1 | 4 | ||
1.397 | 2 | 5 | ||
1.397 | 2 | 6 | ||
1.397 | 3 | 6 | ||
1.397 | 4 | 5 |