Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/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 |
---|---|
1.441 | 0.242 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.091 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.334 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.258 | 1 | 2 |
C2H2+ | acetylene cation | 1.260 | 1 | 2 |
C2H3+ | vinyl cation | 1.236 | 2 | 3 |
C2H4 | Ethylene | 1.340 | 1 | 2 |
C2H6 | Ethane | 1.532 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.281 | 2 | 3 |
HCCO | ketenyl radical | 1.272 | 1 | 2 |
HCCF | Fluoroacetylene | 1.203 | 1 | 2 |
C2H2O | Oxirene | 1.273 | 2 | 3 |
CH2CO | Ketene | 1.323 | 1 | 2 |
CH2CS | Thioketene | 1.317 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.473 | 1 | 2 |
CH3CN | Acetonitrile | 1.471 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.713 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.327 | 1 | 2 |
CH3CCH | propyne | 1.473 | 1 | 2 |
1.212 | 2 | 3 | ||
CH2CCH2 | allene | 1.315 | 1 | 2 |
1.315 | 1 | 3 | ||
C3H4 | cyclopropene | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
1.301 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.506 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.497 | 1 | 2 |
C2H4O | Ethylene oxide | 1.469 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.463 | 2 | 3 |
C2H4S | Thiirane | 1.485 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.500 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.519 | 1 | 2 |
CH2CHCH3 | Propene | 1.505 | 1 | 2 |
1.338 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.526 | 1 | 2 |
C4 | Carbon tetramer | 1.296 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.302 | 1 | 2 |
C2H2O2 | Ethanedial | 1.522 | 1 | 2 |
C3H2O | Propadienal | 1.332 | 1 | 2 |
1.317 | 2 | 3 | ||
CH2CHCHO | Acrolein | 1.481 | 1 | 2 |
1.338 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.503 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.515 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.534 | 1 | 2 |
1.475 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.503 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.510 | 1 | 3 |
CH2FCH2OH | 2-fluoroethanol | 1.510 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.498 | 1 | 2 |
1.333 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.514 | 2 | 3 |
1.093 | 2 | 6 | ||
2.264 | 3 | 6 | ||
3.334 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.336 | 1 | 2 |
CH3CH2CHO | Propanal | 1.524 | 1 | 2 |
1.509 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.515 | 1 | 2 |
1.528 | 2 | 3 | ||
C3H7OH | 1-Propanol | 1.529 | 1 | 2 |
1.520 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.280 | 1 | 2 |
1.280 | 1 | 3 | ||
C2H2N2O | Furazan | 1.427 | 4 | 5 |
C3H3NO | Isoxazole | 1.431 | 1 | 2 |
1.356 | 1 | 3 | ||
C3H3NS | Thiazole | 1.361 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.510 | 1 | 2 |
C5H4 | pentatetraene | 1.284 | 1 | 2 |
1.284 | 1 | 3 | ||
1.317 | 2 | 4 | ||
1.317 | 3 | 5 | ||
C4H4Se | selenophene | 1.362 | 2 | 4 |
1.362 | 3 | 5 | ||
1.441 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.326 | 5 | 6 |
C6H6 | Prismane | 1.521 | 1 | 2 |
1.521 | 1 | 3 | ||
1.556 | 1 | 4 | ||
1.521 | 2 | 3 | ||
1.556 | 2 | 6 | ||
1.556 | 3 | 5 | ||
1.521 | 4 | 5 | ||
1.521 | 4 | 6 | ||
1.521 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.569 | 1 | 2 |
1.091 | 1 | 3 | ||
1.529 | 1 | 5 | ||
1.529 | 1 | 6 | ||
1.091 | 2 | 4 | ||
C6H5CHO | benzaldehyde | 1.398 | 1 | 2 |
1.394 | 1 | 6 | ||
1.485 | 1 | 7 | ||
1.388 | 2 | 3 | ||
1.398 | 3 | 4 | ||
1.392 | 4 | 5 | ||
1.393 | 5 | 6 |