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 |
B1B95/daug-cc-pVTZ
70 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.438 | 0.219 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.086 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.306 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.237 | 1 | 2 |
C2H2 | Acetylene | 1.194 | 1 | 2 |
C2H2+ | acetylene cation | 1.241 | 1 | 2 |
C2H3+ | vinyl cation | 1.216 | 2 | 3 |
C2H4 | Ethylene | 1.321 | 1 | 2 |
C2H6 | Ethane | 1.518 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.261 | 2 | 3 |
HCCO | ketenyl radical | 1.284 | 1 | 2 |
HCCF | Fluoroacetylene | 1.189 | 1 | 2 |
C2H2O | Oxirene | 1.258 | 2 | 3 |
CH2CO | Ketene | 1.305 | 1 | 2 |
CH2CS | Thioketene | 1.300 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.449 | 1 | 2 |
CH3CN | Acetonitrile | 1.449 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.679 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.314 | 1 | 2 |
CH3CCH | propyne | 1.449 | 1 | 2 |
1.197 | 2 | 3 | ||
CH2CCH2 | allene | 1.297 | 1 | 2 |
1.297 | 1 | 3 | ||
C3H4 | cyclopropene | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
1.284 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.493 | 1 | 2 |
C2H4O | Ethylene oxide | 1.457 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.457 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.481 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.505 | 1 | 2 |
C3H6 | Cyclopropane | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.489 | 1 | 2 |
1.323 | 2 | 3 | ||
CH3CH2OH | Ethanol | 1.506 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.512 | 1 | 2 |
C3H8 | Propane | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
C4 | Carbon tetramer | 1.284 | 1 | 2 |
1.303 | 1 | 3 | ||
1.303 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.288 | 1 | 2 |
C2H2O2 | Ethanedial | 1.517 | 1 | 2 |
C3H2O | Propadienal | 1.315 | 1 | 2 |
1.288 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.325 | 1 | 2 |
CH2CHCHO | Acrolein | 1.465 | 1 | 2 |
1.326 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.495 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.496 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.524 | 1 | 2 |
1.454 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.491 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.498 | 1 | 3 |
CH2FCH2OH | 2-fluoroethanol | 1.501 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.485 | 1 | 2 |
1.321 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.496 | 2 | 3 |
1.088 | 2 | 6 | ||
2.245 | 3 | 6 | ||
3.306 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.329 | 1 | 2 |
CH3COCH3 | Acetone | 1.505 | 1 | 3 |
1.505 | 1 | 4 | ||
CH3CH2CHO | Propanal | 1.512 | 1 | 2 |
1.497 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.505 | 1 | 2 |
1.518 | 2 | 3 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1.508 | 2 | 3 |
1.508 | 2 | 4 | ||
C3H7OH | 1-Propanol | 1.518 | 1 | 2 |
1.510 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.269 | 1 | 2 |
1.269 | 1 | 3 | ||
C2H2N2O | Furazan | 1.411 | 4 | 5 |
C3H3NO | Isoxazole | 1.413 | 1 | 2 |
1.349 | 1 | 3 | ||
C3H3NS | Thiazole | 1.357 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.506 | 1 | 2 |
C4H4O | Furan | 1.350 | 2 | 4 |
1.350 | 3 | 5 | ||
1.425 | 4 | 5 | ||
C4H4Se | selenophene | 1.354 | 2 | 4 |
1.354 | 3 | 5 | ||
1.421 | 4 | 5 | ||
C6H6 | Benzene | 1.385 | 1 | 2 |
1.385 | 2 | 3 | ||
1.385 | 3 | 4 | ||
1.385 | 4 | 5 | ||
1.385 | 1 | 6 | ||
1.385 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.558 | 1 | 2 |
1.086 | 1 | 3 | ||
1.086 | 2 | 4 | ||
1.515 | 1 | 5 | ||
1.515 | 1 | 6 | ||
C4H8O2 | Ethyl acetate | 1.496 | 1 | 2 |
1.503 | 5 | 6 | ||
C5H4O2 | furfural | 1.358 | 2 | 3 |
1.412 | 3 | 5 | ||
1.361 | 4 | 5 | ||
1.448 | 4 | 6 | ||
C6H5CHO | benzaldehyde | 1.391 | 1 | 2 |
1.379 | 2 | 3 | ||
1.389 | 3 | 4 | ||
1.384 | 4 | 5 | ||
1.383 | 5 | 6 | ||
1.388 | 1 | 6 | ||
1.472 | 1 | 7 | ||
C8H8 | cubane | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
1.554 | 2 | 4 | ||
1.554 | 3 | 4 | ||
1.554 | 1 | 5 | ||
1.554 | 2 | 6 | ||
1.554 | 5 | 6 | ||
1.554 | 5 | 7 | ||
1.554 | 3 | 7 | ||
1.554 | 4 | 8 | ||
1.554 | 7 | 8 | ||
1.554 | 6 | 8 |