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)=FULL/daug-cc-pVTZ
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.366 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.200 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.694 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.250 | 1 | 2 |
C2H2+ | acetylene cation | 1.251 | 1 | 2 |
C2H3+ | vinyl cation | 1.226 | 2 | 3 |
C2H4 | Ethylene | 1.334 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.273 | 2 | 3 |
HCCO | ketenyl radical | 1.300 | 1 | 2 |
HCCF | Fluoroacetylene | 1.200 | 1 | 2 |
C2H2O | Oxirene | 1.271 | 2 | 3 |
CH2CO | Ketene | 1.314 | 1 | 2 |
CH2CS | Thioketene | 1.311 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.461 | 1 | 2 |
CH3CN | Acetonitrile | 1.459 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.694 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.324 | 1 | 2 |
CH3CCH | propyne | 1.459 | 1 | 2 |
1.208 | 2 | 3 | ||
CH2CCH2 | allene | 1.309 | 1 | 2 |
1.309 | 1 | 3 | ||
C3H4 | cyclopropene | 1.509 | 1 | 2 |
1.509 | 1 | 3 | ||
1.297 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.499 | 1 | 2 |
C2H4O | Ethylene oxide | 1.463 | 2 | 3 |
C2H4S | Thiirane | 1.482 | 2 | 3 |
CH2CHCH3 | Propene | 1.496 | 1 | 2 |
1.334 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.520 | 1 | 2 |
C4 | Carbon tetramer | 1.289 | 1 | 2 |
1.310 | 1 | 3 | ||
1.310 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.304 | 1 | 2 |
C3H2O | Propadienal | 1.330 | 1 | 2 |
1.304 | 2 | 3 | ||
CH2CHCHO | Acrolein | 1.470 | 1 | 2 |
1.337 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.498 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.496 | 1 | 2 |
C3O2 | Carbon suboxide | 1.275 | 1 | 2 |
1.275 | 1 | 3 |