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=FULL/daug-cc-pVDZ
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.429 | 0.127 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.096 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.727 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.263 | 1 | 2 |
C2H2+ | acetylene cation | 1.266 | 1 | 2 |
C2H3+ | vinyl cation | 1.240 | 2 | 3 |
C2H4 | Ethylene | 1.346 | 1 | 2 |
C2H6 | Ethane | 1.536 | 1 | 2 |
HCCO | ketenyl radical | 1.327 | 1 | 2 |
C2H2O | Oxirene | 1.284 | 2 | 3 |
CH2CO | Ketene | 1.330 | 1 | 2 |
CH2CS | Thioketene | 1.325 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.476 | 1 | 2 |
CH3CN | Acetonitrile | 1.474 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.727 | 2 | 3 |
CH3CCH | propyne | 1.476 | 1 | 2 |
1.219 | 2 | 3 | ||
C3H4 | cyclopropene | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
1.310 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.511 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.502 | 1 | 2 |
C2H4O | Ethylene oxide | 1.479 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.471 | 2 | 3 |
C2H4S | Thiirane | 1.492 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.504 | 1 | 2 |
CH2CHCH3 | Propene | 1.509 | 1 | 2 |
1.346 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.532 | 1 | 2 |
C4 | Carbon tetramer | 1.304 | 1 | 2 |
1.325 | 1 | 3 | ||
1.325 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.324 | 1 | 2 |
C3H2O | Propadienal | 1.343 | 1 | 2 |
1.327 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.508 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.516 | 1 | 3 |
H2NCHCHNH2 | diaminoethylene | 1.348 | 1 | 2 |
CH3CH2CHO | Propanal | 1.531 | 1 | 2 |
1.514 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.521 | 1 | 2 |
1.535 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.287 | 1 | 2 |
1.287 | 1 | 3 | ||
C4H4Se | selenophene | 1.374 | 2 | 4 |
1.374 | 3 | 5 | ||
1.446 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.341 | 5 | 6 |
C6H6 | Prismane | 1.535 | 1 | 2 |
1.535 | 1 | 3 | ||
1.568 | 1 | 4 | ||
1.535 | 2 | 3 | ||
1.568 | 2 | 6 | ||
1.568 | 3 | 5 | ||
1.535 | 4 | 5 | ||
1.535 | 4 | 6 | ||
1.535 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.585 | 1 | 2 |
1.096 | 1 | 3 | ||
1.540 | 1 | 5 | ||
1.540 | 1 | 6 | ||
1.096 | 2 | 4 |