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/TZVP
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.418 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H | Ethynyl radical | 1.206 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.730 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2+ | carbon diatomic cation | 1.374 | 1 | 2 |
C2H | Ethynyl radical | 1.206 | 1 | 2 |
HCCH- | acetylene anion | 1.290 | 1 | 2 |
C2H2+ | acetylene cation | 1.223 | 1 | 2 |
H2CC- | vinylidene anion | 1.335 | 1 | 2 |
C2H3 | vinyl | 1.298 | 1 | 2 |
C2H4- | Ethylene anion | 1.434 | 1 | 2 |
C2H4+ | Ethylene cation | 1.400 | 1 | 2 |
C2H5 | Ethyl radical | 1.496 | 1 | 2 |
C2H6+ | ethane cation | 1.423 | 1 | 2 |
C3 | carbon trimer | 1.271 | 1 | 2 |
1.271 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.345 | 1 | 2 |
HCCN | cyanomethylene | 1.401 | 1 | 2 |
HCCO | ketenyl radical | 1.280 | 1 | 2 |
C3H3 | cyclopropenyl radical | 1.450 | 1 | 3 |
1.450 | 1 | 4 | ||
1.289 | 3 | 4 | ||
CH3CN- | acetonitrile anion | 1.555 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.730 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.305 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.506 | 1 | 2 |
CH2CHNH | vinylazine | 1.442 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.481 | 1 | 2 |
C2H4O+ | ethylene oxide cation | 1.441 | 2 | 3 |
CH2CH2Cl | 2-chloroethyl radical | 1.479 | 1 | 2 |
CHClCH3 | 1-chloroethyl radical | 1.491 | 1 | 2 |
C3H5 | Allyl radical | 1.387 | 1 | 3 |
1.387 | 1 | 4 | ||
CH3CHCH | 1-propenyl radical | 1.321 | 1 | 2 |
1.504 | 1 | 3 | ||
CH3CHOH | 1-hydroxy-ethyl radical | 1.490 | 1 | 2 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.485 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.522 | 1 | 2 |
CH3CHCH3 | Isopropyl radical | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.498 | 1 | 2 |
1.527 | 2 | 3 | ||
C4 | Carbon tetramer | 1.275 | 1 | 2 |
1.285 | 1 | 3 | ||
1.285 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.522 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.405 | 1 | 3 |
1.401 | 3 | 5 | ||
CH3COCH2 | Acetonyl radical | 1.467 | 1 | 3 |
1.512 | 1 | 4 | ||
CH3COCH3- | acetone anion | 1.525 | 1 | 3 |
1.525 | 1 | 4 | ||
CH3CHCHCH2 | methylallyl radical | 1.387 | 1 | 2 |
1.387 | 2 | 3 | ||
1.498 | 3 | 4 | ||
C3H3N2 | imidazolyl radical | 1.478 | 4 | 5 |
C4H4N | pyrrolide radical | 1.460 | 2 | 4 |
1.460 | 3 | 5 | ||
1.336 | 4 | 5 | ||
C5H5 | cyclopentadienyl radical | 1.394 | 1 | 2 |
1.394 | 1 | 5 | ||
1.471 | 2 | 3 | ||
1.334 | 3 | 4 | ||
1.471 | 4 | 5 |