Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/daug-cc-pVTZ
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 |
---|---|
1.356 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.196 |
Highest value | C2H6 | Ethane | 1.527 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.246 | 1 | 2 |
C2H2+ | acetylene cation | 1.249 | 1 | 2 |
C2H3+ | vinyl cation | 1.224 | 2 | 3 |
C2H4 | Ethylene | 1.332 | 1 | 2 |
C2H6 | Ethane | 1.527 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.271 | 2 | 3 |
HCCO | ketenyl radical | 1.298 | 1 | 2 |
HCCF | Fluoroacetylene | 1.196 | 1 | 2 |
C2H2O | Oxirene | 1.267 | 2 | 3 |
CH2CO | Ketene | 1.315 | 1 | 2 |
CH2CS | Thioketene | 1.311 | 1 | 2 |
CH3CN | Acetonitrile | 1.464 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.323 | 1 | 2 |
CH3CCH | propyne | 1.464 | 1 | 2 |
1.205 | 2 | 3 | ||
CH2CCH2 | allene | 1.308 | 1 | 2 |
1.308 | 1 | 3 | ||
C3H4 | cyclopropene | 1.509 | 1 | 2 |
1.509 | 1 | 3 | ||
1.294 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.502 | 1 | 2 |
C2H4O | Ethylene oxide | 1.464 | 2 | 3 |
C2H4S | Thiirane | 1.483 | 2 | 3 |
C4 | Carbon tetramer | 1.289 | 1 | 2 |
1.310 | 1 | 3 | ||
1.310 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.520 | 1 | 2 |
C2H3NO | Nitrosoethylene | 1.332 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.503 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.499 | 1 | 2 |
C3O2 | Carbon suboxide | 1.275 | 1 | 2 |
1.275 | 1 | 3 |