Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/daug-cc-pVDZ
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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 |
---|---|
1.435 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.223 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.725 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.277 | 1 | 2 |
C2H2+ | acetylene cation | 1.274 | 1 | 2 |
C2H3+ | vinyl cation | 1.250 | 2 | 3 |
C2H4 | Ethylene | 1.355 | 1 | 2 |
C2H6 | Ethane | 1.541 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.302 | 2 | 3 |
HCCO | ketenyl radical | 1.336 | 1 | 2 |
HCCF | Fluoroacetylene | 1.223 | 1 | 2 |
C2H2O | Oxirene | 1.295 | 2 | 3 |
CH2CO | Ketene | 1.337 | 1 | 2 |
CH2CS | Thioketene | 1.335 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.483 | 1 | 2 |
CH3CN | Acetonitrile | 1.481 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.725 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.345 | 1 | 2 |
CH3CCH | propyne | 1.481 | 1 | 2 |
1.231 | 2 | 3 | ||
CH2CCH2 | allene | 1.332 | 1 | 2 |
1.332 | 1 | 3 | ||
C3H4 | cyclopropene | 1.532 | 1 | 2 |
1.532 | 1 | 3 | ||
1.321 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.517 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.531 | 1 | 2 |
C2H4O | Ethylene oxide | 1.483 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.479 | 2 | 3 |
C2H4S | Thiirane | 1.496 | 2 | 3 |
CH2CHCH3 | Propene | 1.514 | 1 | 2 |
1.355 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.537 | 1 | 2 |
C3H7 | n-Propyl radical | 1.507 | 1 | 2 |
1.542 | 2 | 3 | ||
C4 | Carbon tetramer | 1.314 | 1 | 2 |
1.338 | 1 | 3 | ||
1.338 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.351 | 1 | 2 |
C2H2O2 | Ethanedial | 1.532 | 1 | 2 |
C3H2O | Propadienal | 1.358 | 1 | 2 |
1.343 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.357 | 1 | 2 |
CH2CHCHO | Acrolein | 1.489 | 1 | 2 |
1.359 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.514 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.513 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.522 | 1 | 3 |
CH2CHCH2F | Allyl Fluoride | 1.508 | 1 | 2 |
1.353 | 2 | 3 | ||
H2NCHCHNH2 | diaminoethylene | 1.357 | 1 | 2 |
CH3CH2CHO | Propanal | 1.535 | 1 | 2 |
1.521 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.525 | 1 | 2 |
1.540 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.295 | 1 | 2 |
1.295 | 1 | 3 | ||
C2H2N2O | Furazan | 1.439 | 4 | 5 |
C3H3NO | Isoxazole | 1.441 | 1 | 2 |
1.375 | 1 | 3 | ||
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.521 | 1 | 2 |
C4H4Se | selenophene | 1.383 | 2 | 4 |
1.383 | 3 | 5 | ||
1.448 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.350 | 5 | 6 |
C6H6 | Prismane | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
1.574 | 1 | 4 | ||
1.544 | 2 | 3 | ||
1.574 | 2 | 6 | ||
1.574 | 3 | 5 | ||
1.544 | 4 | 5 | ||
1.544 | 4 | 6 | ||
1.544 | 5 | 6 |