Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/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 |
---|---|
1.455 | 0.211 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.096 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.338 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.254 | 1 | 2 |
C2H2 | Acetylene | 1.210 | 1 | 2 |
C2H2+ | acetylene cation | 1.256 | 1 | 2 |
C2H3+ | vinyl cation | 1.264 | 2 | 3 |
C2H4 | Ethylene | 1.335 | 1 | 2 |
C2H6 | Ethane | 1.531 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.276 | 2 | 3 |
HCCO | ketenyl radical | 1.304 | 1 | 2 |
HCCF | Fluoroacetylene | 1.204 | 1 | 2 |
C2H2O | Oxirene | 1.272 | 2 | 3 |
CH2CO | Ketene | 1.318 | 1 | 2 |
CH2CS | Thioketene | 1.315 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.463 | 1 | 2 |
CH3CN | Acetonitrile | 1.462 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.730 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.327 | 1 | 2 |
CH3CCH | propyne | 1.462 | 1 | 2 |
1.212 | 2 | 3 | ||
CH2CCH2 | allene | 1.311 | 1 | 2 |
1.311 | 1 | 3 | ||
C3H4 | cyclopropene | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
1.299 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.504 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.512 | 1 | 2 |
C2H4O | Ethylene oxide | 1.471 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.469 | 2 | 3 |
C2H4S | Thiirane | 1.482 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.494 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.516 | 1 | 2 |
C3H6 | Cyclopropane | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
1.512 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.502 | 1 | 2 |
1.337 | 2 | 3 | ||
CH3CH2OH | Ethanol | 1.518 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.526 | 1 | 2 |
C3H8 | Propane | 1.532 | 1 | 2 |
1.532 | 1 | 3 | ||
C4 | Carbon tetramer | 1.298 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.308 | 1 | 2 |
C2H2O2 | Ethanedial | 1.527 | 1 | 2 |
C3H2O | Propadienal | 1.332 | 1 | 2 |
1.308 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.341 | 1 | 2 |
CH2CHCHO | Acrolein | 1.476 | 1 | 2 |
1.341 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.506 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.506 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.538 | 1 | 2 |
1.468 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.504 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.511 | 1 | 3 |
CH2FCH2OH | 2-fluoroethanol | 1.513 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.494 | 1 | 2 |
1.336 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.517 | 2 | 3 |
1.098 | 2 | 6 | ||
2.272 | 3 | 6 | ||
3.338 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.343 | 1 | 2 |
CH3COCH3 | Acetone | 1.517 | 1 | 3 |
1.517 | 1 | 4 | ||
CH3CH2CHO | Propanal | 1.526 | 1 | 2 |
1.509 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.517 | 1 | 2 |
1.531 | 2 | 3 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1.521 | 2 | 3 |
1.521 | 2 | 4 | ||
C3H7OH | 1-Propanol | 1.532 | 1 | 2 |
1.523 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
C2H2N2O | Furazan | 1.426 | 4 | 5 |
C3H3NO | Isoxazole | 1.427 | 1 | 2 |
1.363 | 1 | 3 | ||
C3H3NS | Thiazole | 1.369 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.517 | 1 | 2 |
C5H4 | pentatetraene | 1.283 | 1 | 2 |
1.283 | 1 | 3 | ||
1.318 | 2 | 4 | ||
1.318 | 3 | 5 | ||
C4H4O | Furan | 1.364 | 2 | 4 |
1.364 | 3 | 5 | ||
1.438 | 4 | 5 | ||
C4H4Se | selenophene | 1.367 | 2 | 4 |
1.367 | 3 | 5 | ||
1.436 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.334 | 5 | 6 |
C6H6 | Benzene | 1.399 | 1 | 2 |
1.399 | 1 | 6 | ||
1.399 | 2 | 3 | ||
1.399 | 3 | 4 | ||
1.399 | 4 | 5 | ||
1.399 | 5 | 6 | ||
C6H6 | Prismane | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
1.562 | 1 | 4 | ||
1.527 | 2 | 3 | ||
1.562 | 2 | 6 | ||
1.562 | 3 | 5 | ||
1.527 | 4 | 5 | ||
1.527 | 4 | 6 | ||
1.527 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.580 | 1 | 2 |
1.096 | 1 | 3 | ||
1.532 | 1 | 5 | ||
1.532 | 1 | 6 | ||
1.096 | 2 | 4 | ||
C4H8O2 | Ethyl acetate | 1.508 | 1 | 2 |
1.516 | 5 | 6 | ||
C5H4O2 | furfural | 1.372 | 2 | 3 |
1.425 | 3 | 5 | ||
1.376 | 4 | 5 | ||
1.457 | 4 | 6 | ||
C6H5CHO | benzaldehyde | 1.406 | 1 | 2 |
1.403 | 1 | 6 | ||
1.483 | 1 | 7 | ||
1.393 | 2 | 3 | ||
1.403 | 3 | 4 | ||
1.398 | 4 | 5 | ||
1.397 | 5 | 6 | ||
C8H8 | cubane | 1.574 | 1 | 2 |
1.574 | 1 | 3 | ||
1.574 | 1 | 5 | ||
1.574 | 2 | 4 | ||
1.574 | 2 | 6 | ||
1.574 | 3 | 4 | ||
1.574 | 3 | 7 | ||
1.574 | 4 | 8 | ||
1.574 | 5 | 6 | ||
1.574 | 5 | 7 | ||
1.574 | 6 | 8 | ||
1.574 | 7 | 8 |