Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
MP3/daug-cc-pVTZ
9 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.366 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CCH | propyne | 1.201 |
Highest value | C2H6 | Ethane | 1.527 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.242 | 1 | 2 |
C2H2+ | acetylene cation | 1.248 | 1 | 2 |
C2H3+ | vinyl cation | 1.222 | 2 | 3 |
C2H4 | Ethylene | 1.330 | 1 | 2 |
C2H6 | Ethane | 1.527 | 1 | 2 |
HCCO | ketenyl radical | 1.303 | 1 | 2 |
C2H2O | Oxirene | 1.265 | 2 | 3 |
CH2CO | Ketene | 1.313 | 1 | 2 |
CH2CS | Thioketene | 1.310 | 1 | 2 |
CH3CN | Acetonitrile | 1.462 | 1 | 2 |
CH3CCH | propyne | 1.463 | 1 | 2 |
1.201 | 2 | 3 | ||
C3H4 | cyclopropene | 1.509 | 1 | 2 |
1.509 | 1 | 3 | ||
1.292 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.501 | 1 | 2 |
C2H4O | Ethylene oxide | 1.466 | 2 | 3 |
C2H4S | Thiirane | 1.483 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.494 | 1 | 2 |
CH2CHCH3 | Propene | 1.500 | 1 | 2 |
1.331 | 2 | 3 | ||
C4 | Carbon tetramer | 1.288 | 1 | 2 |
1.306 | 1 | 3 | ||
1.306 | 2 | 4 | ||
C3H2O | Propadienal | 1.325 | 1 | 2 |
1.303 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.515 | 1 | 2 |
C3O2 | Carbon suboxide | 1.273 | 1 | 2 |
1.273 | 1 | 3 | ||
C2H2N2O | Furazan | 1.422 | 4 | 5 |
C3H3NO | Isoxazole | 1.426 | 1 | 2 |
1.352 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.326 | 5 | 6 |