Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/3-21G*
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1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.449 | 0.159 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H | Ethynyl radical | 1.228 |
Highest value | C2H3+ | vinyl cation | 2.348 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2+ | carbon diatomic cation | 1.450 | 1 | 2 |
C2H | Ethynyl radical | 1.228 | 1 | 2 |
C2H2+ | acetylene cation | 1.268 | 1 | 2 |
C2H3 | vinyl | 1.322 | 1 | 2 |
C2H3+ | vinyl cation | 2.348 | 2 | 3 |
C2H4+ | Ethylene cation | 1.417 | 1 | 2 |
C3 | carbon trimer | 1.310 | 1 | 2 |
1.310 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.380 | 1 | 2 |
HCCN | cyanomethylene | 1.358 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.257 | 1 | 2 |
C3H3- | Propargyl anion | 1.371 | 1 | 2 |
1.279 | 2 | 3 | ||
C3H3+ | cyclopropenyl cation | 1.389 | 1 | 2 |
1.389 | 1 | 3 | ||
1.389 | 2 | 3 | ||
CH3CN- | acetonitrile anion | 1.436 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.860 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.421 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.331 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.531 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.513 | 1 | 2 |
CH2CH2Cl | 2-chloroethyl radical | 1.485 | 1 | 2 |
CH3CHCH | 1-propenyl radical | 1.323 | 1 | 2 |
1.527 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.538 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.504 | 1 | 2 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.503 | 2 | 3 |
CH3CHCH3 | Isopropyl radical | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.511 | 1 | 2 |
1.555 | 2 | 3 | ||
C4 | Carbon tetramer | 1.293 | 1 | 2 |
1.341 | 1 | 3 | ||
1.341 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.521 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.395 | 1 | 3 |
1.421 | 3 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.528 | 1 | 2 |
CH3COCH2 | Acetonyl radical | 1.448 | 1 | 3 |
1.534 | 1 | 4 | ||
C2H5OO | ethylperoxy radical | 1.532 | 1 | 2 |
CH3COCH3- | acetone anion | 1.552 | 1 | 3 |
1.552 | 1 | 4 | ||
C3H3N2 | imidazolyl radical | 1.503 | 4 | 5 |
C3H4N2 | 1H-Imidazole | 1.384 | 3 | 5 |
C4H4N | pyrrolide radical | 1.491 | 2 | 4 |
1.491 | 3 | 5 | ||
1.371 | 4 | 5 | ||
C6H5CHO | benzaldehyde | 1.408 | 1 | 2 |
1.406 | 1 | 6 | ||
1.492 | 1 | 7 | ||
1.401 | 2 | 3 | ||
1.410 | 3 | 4 | ||
1.407 | 4 | 5 | ||
1.406 | 5 | 6 |