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/aug-cc-pVQZ
18 | |||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.304 | 0.216 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.198 |
Highest value | C2H2O2 | Ethanedial | 1.515 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.245 | 1 | 2 |
C2+ | carbon diatomic cation | 1.405 | 1 | 2 |
C2H- | Ethynyl anion | 1.248 | 1 | 2 |
C2H | Ethynyl radical | 1.208 | 1 | 2 |
C2H2+ | acetylene cation | 1.248 | 1 | 2 |
C2H3- | vinyl anion | 1.359 | 1 | 2 |
C2H3 | vinyl | 1.309 | 1 | 2 |
C2H3+ | vinyl cation | 1.224 | 2 | 3 |
C2H4+ | Ethylene cation | 1.396 | 1 | 2 |
C3 | carbon trimer | 1.295 | 1 | 2 |
1.295 | 1 | 3 | ||
SiC2 | Silicon dicarbide | 1.271 | 2 | 3 |
CCO | Dicarbon monoxide | 1.362 | 1 | 2 |
HCCO | ketenyl radical | 1.297 | 1 | 2 |
HCCF | Fluoroacetylene | 1.198 | 1 | 2 |
C2H2O | Oxirene | 1.268 | 2 | 3 |
CH2CO | Ketene | 1.312 | 1 | 2 |
CH2CS | Thioketene | 1.310 | 1 | 2 |
CH3CN | Acetonitrile | 1.458 | 1 | 2 |
CH2COH+ | ketene, protonated | 1.278 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.322 | 1 | 2 |
CH3CCH | propyne | 1.458 | 1 | 2 |
1.206 | 2 | 3 | ||
CH2CCH2 | allene | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
C3H4 | cyclopropene | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
1.294 | 2 | 3 | ||
C2H4O | Ethylene oxide | 1.461 | 2 | 3 |
C2H4S | Thiirane | 1.480 | 2 | 3 |
CH2CHCH3 | Propene | 1.495 | 1 | 2 |
1.333 | 2 | 3 | ||
C4 | Carbon tetramer | 1.289 | 1 | 2 |
1.310 | 1 | 3 | ||
1.310 | 2 | 4 | ||
C2N2 | Cyanogen | 1.383 | 1 | 2 |
C3O | Tricarbon monoxide | 1.273 | 1 | 2 |
HNCCNH | Ethenediimine | 1.305 | 1 | 2 |
C2H2O2 | Ethanedial | 1.515 | 1 | 2 |
C3H2O | Propadienal | 1.319 | 1 | 2 |
1.276 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.510 | 1 | 2 |
C3O2 | Carbon suboxide | 1.273 | 1 | 2 |
1.273 | 1 | 3 |