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/daug-cc-pVDZ
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1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.457 | 0.257 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.097 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.355 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.263 | 1 | 2 |
C2H2+ | acetylene cation | 1.267 | 1 | 2 |
C2H3+ | vinyl cation | 1.241 | 2 | 3 |
C2H4 | Ethylene | 1.347 | 1 | 2 |
C2H6 | Ethane | 1.537 | 1 | 2 |
HCCO | ketenyl radical | 1.329 | 1 | 2 |
C2H2O | Oxirene | 1.285 | 2 | 3 |
CH2CO | Ketene | 1.331 | 1 | 2 |
CH2CS | Thioketene | 1.326 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.477 | 1 | 2 |
CH3CN | Acetonitrile | 1.476 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.728 | 2 | 3 |
CH3CCH | propyne | 1.478 | 1 | 2 |
1.220 | 2 | 3 | ||
C3H4 | cyclopropene | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.311 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.512 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.504 | 1 | 2 |
C2H4O | Ethylene oxide | 1.480 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.472 | 2 | 3 |
C2H4S | Thiirane | 1.493 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.505 | 1 | 2 |
CH2CHCH3 | Propene | 1.511 | 1 | 2 |
1.347 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.534 | 1 | 2 |
C3H7 | n-Propyl radical | 1.505 | 1 | 2 |
1.539 | 2 | 3 | ||
C4 | Carbon tetramer | 1.306 | 1 | 2 |
1.326 | 1 | 3 | ||
1.326 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.328 | 1 | 2 |
C3H2O | Propadienal | 1.344 | 1 | 2 |
1.329 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.512 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.510 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.518 | 1 | 3 |
CH2CHCH2F | Allyl Fluoride | 1.506 | 1 | 2 |
1.345 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.529 | 2 | 3 |
1.099 | 2 | 6 | ||
2.280 | 3 | 6 | ||
3.355 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.349 | 1 | 2 |
CH3CH2CHO | Propanal | 1.532 | 1 | 2 |
1.516 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.523 | 1 | 2 |
1.537 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.288 | 1 | 2 |
1.288 | 1 | 3 | ||
C2H2N2O | Furazan | 1.434 | 4 | 5 |
C3H3NO | Isoxazole | 1.439 | 1 | 2 |
1.367 | 1 | 3 | ||
C3H3NS | Thiazole | 1.375 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.519 | 1 | 2 |
C5H4 | pentatetraene | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
1.330 | 2 | 4 | ||
1.330 | 3 | 5 | ||
C4H4Se | selenophene | 1.375 | 2 | 4 |
1.375 | 3 | 5 | ||
1.447 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.342 | 5 | 6 |
C6H6 | Prismane | 1.537 | 1 | 2 |
1.537 | 1 | 3 | ||
1.570 | 1 | 4 | ||
1.537 | 2 | 3 | ||
1.570 | 2 | 6 | ||
1.570 | 3 | 5 | ||
1.537 | 4 | 5 | ||
1.537 | 4 | 6 | ||
1.537 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.587 | 1 | 2 |
1.097 | 1 | 3 | ||
1.541 | 1 | 5 | ||
1.541 | 1 | 6 | ||
1.097 | 2 | 4 | ||
C6H5CHO | benzaldehyde | 1.411 | 1 | 2 |
1.407 | 1 | 6 | ||
1.494 | 1 | 7 | ||
1.401 | 2 | 3 | ||
1.411 | 3 | 4 | ||
1.406 | 4 | 5 | ||
1.407 | 5 | 6 |