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-pVTZ
14 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.363 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.184 |
Highest value | C2H6 | Ethane | 1.522 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.237 | 1 | 2 |
C2H2+ | acetylene cation | 1.241 | 1 | 2 |
C2H3+ | vinyl cation | 1.216 | 2 | 3 |
C2H4 | Ethylene | 1.323 | 1 | 2 |
C2H6 | Ethane | 1.522 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.260 | 2 | 3 |
HCCO | ketenyl radical | 1.293 | 1 | 2 |
HCCF | Fluoroacetylene | 1.184 | 1 | 2 |
C2H2O | Oxirene | 1.254 | 2 | 3 |
CH2CO | Ketene | 1.307 | 1 | 2 |
CH2CS | Thioketene | 1.301 | 1 | 2 |
CH3CN | Acetonitrile | 1.458 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.312 | 1 | 2 |
CH3CCH | propyne | 1.459 | 1 | 2 |
1.194 | 2 | 3 | ||
CH2CCH2 | allene | 1.298 | 1 | 2 |
1.298 | 1 | 3 | ||
C3H4 | cyclopropene | 1.499 | 1 | 2 |
1.499 | 1 | 3 | ||
1.283 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.496 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.484 | 1 | 2 |
C2H4O | Ethylene oxide | 1.455 | 2 | 3 |
C2H4S | Thiirane | 1.475 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.517 | 1 | 2 |
C4 | Carbon tetramer | 1.280 | 1 | 2 |
1.299 | 1 | 3 | ||
1.299 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.281 | 1 | 2 |
C2H2O2 | Ethanedial | 1.513 | 1 | 2 |
CH2CHCHO | Acrolein | 1.471 | 1 | 2 |
1.322 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.495 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.506 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.501 | 1 | 2 |
C3O2 | Carbon suboxide | 1.266 | 1 | 2 |
1.266 | 1 | 3 | ||
C2H2N2O | Furazan | 1.416 | 4 | 5 |