Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/daug-cc-pVDZ
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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 |
---|---|
1.443 | 0.231 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.094 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.324 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.251 | 1 | 2 |
C2H2 | Acetylene | 1.207 | 1 | 2 |
C2H2+ | acetylene cation | 1.252 | 1 | 2 |
C2H3+ | vinyl cation | 1.229 | 2 | 3 |
C2H4 | Ethylene | 1.330 | 1 | 2 |
C2H6 | Ethane | 1.520 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.275 | 2 | 3 |
HCCO | ketenyl radical | 1.300 | 1 | 2 |
C2H2O | Oxirene | 1.269 | 2 | 3 |
CH2CO | Ketene | 1.314 | 1 | 2 |
CH2CS | Thioketene | 1.310 | 1 | 2 |
CH3CN | Acetonitrile | 1.454 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.322 | 1 | 2 |
CH3CCH | propyne | 1.454 | 1 | 2 |
1.209 | 2 | 3 | ||
CH2CCH2 | allene | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
C3H4 | cyclopropene | 1.504 | 1 | 2 |
1.504 | 1 | 3 | ||
1.296 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.495 | 1 | 2 |
C2H4O | Ethylene oxide | 1.463 | 2 | 3 |
C2H5Br | Ethyl bromide | 1.508 | 1 | 2 |
C3H6 | Cyclopropane | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
1.501 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.492 | 1 | 2 |
1.332 | 2 | 3 | ||
C3H8 | Propane | 1.521 | 1 | 2 |
1.521 | 1 | 3 | ||
C4 | Carbon tetramer | 1.295 | 1 | 2 |
1.315 | 1 | 3 | ||
1.315 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.302 | 1 | 2 |
C2H2O2 | Ethanedial | 1.518 | 1 | 2 |
C3H2O | Propadienal | 1.327 | 1 | 2 |
1.304 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.335 | 1 | 2 |
CH2CHCHO | Acrolein | 1.469 | 1 | 2 |
1.336 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.497 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.498 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.527 | 1 | 2 |
1.459 | 2 | 3 | ||
CH2FCH2OH | 2-fluoroethanol | 1.504 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.488 | 1 | 2 |
1.329 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.504 | 2 | 3 |
1.095 | 2 | 6 | ||
2.258 | 3 | 6 | ||
3.324 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.337 | 1 | 2 |
CH3COCH3 | Acetone | 1.507 | 1 | 3 |
1.507 | 1 | 4 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1.511 | 2 | 3 |
1.511 | 2 | 4 | ||
C3H7OH | 1-Propanol | 1.520 | 1 | 2 |
1.513 | 2 | 3 | ||
C2H2N2O | Furazan | 1.416 | 4 | 5 |
C3H3NS | Thiazole | 1.364 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.508 | 1 | 2 |
C4H4O | Furan | 1.358 | 2 | 4 |
1.358 | 3 | 5 | ||
1.430 | 4 | 5 | ||
C4H4Se | selenophene | 1.362 | 2 | 4 |
1.362 | 3 | 5 | ||
1.427 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.329 | 5 | 6 |
C6H6 | Benzene | 1.392 | 1 | 2 |
1.392 | 1 | 6 | ||
1.392 | 2 | 3 | ||
1.392 | 3 | 4 | ||
1.392 | 4 | 5 | ||
1.392 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.562 | 1 | 2 |
1.094 | 1 | 3 | ||
1.519 | 1 | 5 | ||
1.519 | 1 | 6 | ||
1.094 | 2 | 4 | ||
C4H8O2 | Ethyl acetate | 1.498 | 1 | 2 |
1.506 | 5 | 6 | ||
C5H4O2 | furfural | 1.365 | 2 | 3 |
1.417 | 3 | 5 | ||
1.369 | 4 | 5 | ||
1.452 | 4 | 6 | ||
C6H5CHO | benzaldehyde | 1.398 | 1 | 2 |
1.395 | 1 | 6 | ||
1.476 | 1 | 7 | ||
1.386 | 2 | 3 | ||
1.396 | 3 | 4 | ||
1.392 | 4 | 5 | ||
1.390 | 5 | 6 | ||
C8H8 | cubane | 1.558 | 1 | 2 |
1.558 | 1 | 3 | ||
1.558 | 1 | 5 | ||
1.558 | 2 | 4 | ||
1.558 | 2 | 6 | ||
1.558 | 3 | 4 | ||
1.558 | 3 | 7 | ||
1.558 | 4 | 8 | ||
1.558 | 5 | 6 | ||
1.558 | 5 | 7 | ||
1.558 | 6 | 8 | ||
1.558 | 7 | 8 |