Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/daug-cc-pVTZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.366 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.194 |
Highest value | C2H6 | Ethane | 1.527 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H2+ | acetylene cation | 1.247 | 1 | 2 |
C2H3+ | vinyl cation | 1.222 | 2 | 3 |
C2H4 | Ethylene | 1.330 | 1 | 2 |
C2H6 | Ethane | 1.527 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.268 | 2 | 3 |
HCCO | ketenyl radical | 1.304 | 1 | 2 |
HCCF | Fluoroacetylene | 1.194 | 1 | 2 |
C2H2O | Oxirene | 1.265 | 2 | 3 |
CH2CO | Ketene | 1.313 | 1 | 2 |
CH3CN | Acetonitrile | 1.463 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.321 | 1 | 2 |
CH3CCH | propyne | 1.464 | 1 | 2 |
1.203 | 2 | 3 | ||
CH2CCH2 | allene | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
C3H4 | cyclopropene | 1.508 | 1 | 2 |
1.508 | 1 | 3 | ||
1.292 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.502 | 1 | 2 |
C2H4O | Ethylene oxide | 1.464 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.495 | 1 | 2 |
C4 | Carbon tetramer | 1.287 | 1 | 2 |
1.306 | 1 | 3 | ||
1.306 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.298 | 1 | 2 |
C2H2O2 | Ethanedial | 1.519 | 1 | 2 |
C3H2O | Propadienal | 1.323 | 1 | 2 |
1.301 | 2 | 3 | ||
CH2CHCHO | Acrolein | 1.477 | 1 | 2 |
1.333 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.514 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.507 | 1 | 3 |
CH2FCH2OH | 2-fluoroethanol | 1.508 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.494 | 1 | 2 |
1.330 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.274 | 1 | 2 |
1.274 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.425 | 1 | 2 |
1.351 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.325 | 5 | 6 |