Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/aug-cc-pVQZ
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.412 | 0.173 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCH- | acetylene anion | 1.181 |
Highest value | C2H3+ | vinyl cation | 2.324 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2+ | carbon diatomic cation | 1.378 | 1 | 2 |
C2H | Ethynyl radical | 1.203 | 1 | 2 |
HCCH- | acetylene anion | 1.181 | 1 | 2 |
C2H2+ | acetylene cation | 1.223 | 1 | 2 |
H2CC- | vinylidene anion | 1.283 | 1 | 2 |
C2H3 | vinyl | 1.298 | 1 | 2 |
C2H3+ | vinyl cation | 2.324 | 2 | 3 |
C2H4- | Ethylene anion | 1.313 | 1 | 2 |
C2H4+ | Ethylene cation | 1.399 | 1 | 2 |
C2H5 | Ethyl radical | 1.495 | 1 | 2 |
C2H6+ | ethane cation | 1.421 | 1 | 2 |
C3 | carbon trimer | 1.271 | 1 | 2 |
1.271 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.350 | 1 | 2 |
HCCN | cyanomethylene | 1.355 | 1 | 2 |
HCCO | ketenyl radical | 1.298 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.219 | 1 | 2 |
C3H3- | Propargyl anion | 1.341 | 1 | 2 |
1.267 | 2 | 3 | ||
CH3CN- | acetonitrile anion | 1.467 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.719 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.454 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.305 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.504 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.479 | 1 | 2 |
C2H4O+ | ethylene oxide cation | 1.440 | 2 | 3 |
C3H5 | Allyl radical | 1.385 | 1 | 3 |
1.385 | 1 | 4 | ||
CH3CHCH | 1-propenyl radical | 1.318 | 1 | 2 |
1.502 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.517 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.489 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.522 | 1 | 2 |
CH3CHCH3 | Isopropyl radical | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.496 | 1 | 2 |
1.526 | 2 | 3 | ||
C4 | Carbon tetramer | 1.274 | 1 | 2 |
1.285 | 1 | 3 | ||
1.285 | 2 | 4 | ||
C4H2+ | diacetlyene cation | 1.327 | 1 | 2 |
1.209 | 1 | 3 | ||
1.209 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.521 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.406 | 1 | 3 |
1.401 | 3 | 5 | ||
CH3COCH2 | Acetonyl radical | 1.465 | 1 | 3 |
1.510 | 1 | 4 | ||
C6H12O2 | Methyl pivalate | 1.529 | 1 | 2 |
1.526 | 2 | 3 | ||
1.536 | 2 | 4 | ||
1.536 | 2 | 5 |