Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/daug-cc-pVTZ
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50 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.452 | 0.211 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.086 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.316 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.244 | 1 | 2 |
C2H2 | Acetylene | 1.201 | 1 | 2 |
C2H2+ | acetylene cation | 1.245 | 1 | 2 |
C2H3+ | vinyl cation | 1.252 | 2 | 3 |
C2H4 | Ethylene | 1.327 | 1 | 2 |
C2H6 | Ethane | 1.524 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.267 | 2 | 3 |
HCCO | ketenyl radical | 1.294 | 1 | 2 |
HCCF | Fluoroacetylene | 1.196 | 1 | 2 |
C2H2O | Oxirene | 1.263 | 2 | 3 |
CH2CO | Ketene | 1.310 | 1 | 2 |
CH2CS | Thioketene | 1.307 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.456 | 1 | 2 |
CH3CN | Acetonitrile | 1.455 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.709 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.319 | 1 | 2 |
CH3CCH | propyne | 1.455 | 1 | 2 |
1.204 | 2 | 3 | ||
CH2CCH2 | allene | 1.302 | 1 | 2 |
1.302 | 1 | 3 | ||
C3H4 | cyclopropene | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
1.290 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.498 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.509 | 1 | 2 |
C2H4O | Ethylene oxide | 1.461 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.457 | 2 | 3 |
C2H4S | Thiirane | 1.477 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.488 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.510 | 1 | 2 |
C3H6 | Cyclopropane | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
1.503 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.495 | 1 | 2 |
1.329 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.518 | 1 | 2 |
C3H7 | n-Propyl radical | 1.484 | 1 | 2 |
1.526 | 2 | 3 | ||
C3H8 | Propane | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
C4 | Carbon tetramer | 1.288 | 1 | 2 |
1.305 | 1 | 3 | ||
1.305 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.518 | 1 | 2 |
C3H2O | Propadienal | 1.324 | 1 | 2 |
1.297 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.332 | 1 | 2 |
CH2CHCHO | Acrolein | 1.468 | 1 | 2 |
1.333 | 2 | 3 | ||
CH3CHF2 | Ethane, 1,1-difluoro- | 1.498 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.499 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.530 | 1 | 2 |
1.460 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.496 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.504 | 1 | 3 |
CH2FCH2OH | 2-fluoroethanol | 1.504 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.490 | 1 | 2 |
1.326 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.508 | 2 | 3 |
1.086 | 2 | 6 | ||
2.252 | 3 | 6 | ||
3.316 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.334 | 1 | 2 |
CH3COCH3 | Acetone | 1.510 | 1 | 3 |
1.510 | 1 | 4 | ||
CH3CH2CHO | Propanal | 1.518 | 1 | 2 |
1.502 | 2 | 3 | ||
CH2FCH2CH3 | 1-Fluoropropane | 1.509 | 1 | 2 |
1.524 | 2 | 3 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1.514 | 2 | 3 |
1.514 | 2 | 4 | ||
C3H7OH | 1-Propanol | 1.524 | 1 | 2 |
1.514 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.272 | 1 | 2 |
1.272 | 1 | 3 | ||
C2H2N2O | Furazan | 1.413 | 4 | 5 |
C3H3NO | Isoxazole | 1.417 | 1 | 2 |
1.355 | 1 | 3 | ||
C3H3NS | Thiazole | 1.363 | 3 | 5 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.508 | 1 | 2 |
C4H4O | Furan | 1.356 | 2 | 4 |
1.356 | 3 | 5 | ||
1.429 | 4 | 5 | ||
C4H4Se | selenophene | 1.361 | 2 | 4 |
1.361 | 3 | 5 | ||
1.423 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.326 | 5 | 6 |
C6H6 | Benzene | 1.391 | 1 | 2 |
1.391 | 1 | 6 | ||
1.391 | 2 | 3 | ||
1.391 | 3 | 4 | ||
1.391 | 4 | 5 | ||
1.391 | 5 | 6 | ||
C6H6 | Prismane | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
1.553 | 1 | 4 | ||
1.518 | 2 | 3 | ||
1.553 | 2 | 6 | ||
1.553 | 3 | 5 | ||
1.518 | 4 | 5 | ||
1.518 | 4 | 6 | ||
1.518 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.573 | 1 | 2 |
1.086 | 1 | 3 | ||
1.523 | 1 | 5 | ||
1.523 | 1 | 6 | ||
1.086 | 2 | 4 | ||
C4H8O2 | Ethyl acetate | 1.502 | 1 | 2 |
1.509 | 5 | 6 | ||
C5H4O2 | furfural | 1.363 | 2 | 3 |
1.417 | 3 | 5 | ||
1.367 | 4 | 5 | ||
1.450 | 4 | 6 | ||
C6H5CHO | benzaldehyde | 1.396 | 1 | 2 |
1.394 | 1 | 6 | ||
1.475 | 1 | 7 | ||
1.385 | 2 | 3 | ||
1.394 | 3 | 4 | ||
1.390 | 4 | 5 | ||
1.389 | 5 | 6 | ||
C8H8 | cubane | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
1.565 | 1 | 5 | ||
1.565 | 2 | 4 | ||
1.565 | 2 | 6 | ||
1.565 | 3 | 4 | ||
1.565 | 3 | 7 | ||
1.565 | 4 | 8 | ||
1.565 | 5 | 6 | ||
1.565 | 5 | 7 | ||
1.565 | 6 | 8 | ||
1.565 | 7 | 8 |