Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/daug-cc-pVDZ
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0 | ||||||||||||||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.436 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CCH | propyne | 1.234 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.745 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.282 | 1 | 2 |
C2H2+ | acetylene cation | 1.274 | 1 | 2 |
C2H3+ | vinyl cation | 1.251 | 2 | 3 |
C2H4 | Ethylene | 1.354 | 1 | 2 |
C2H6 | Ethane | 1.540 | 1 | 2 |
HCCO | ketenyl radical | 1.350 | 1 | 2 |
C2H2O | Oxirene | 1.295 | 2 | 3 |
CH2CO | Ketene | 1.339 | 1 | 2 |
CH2CS | Thioketene | 1.337 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.481 | 1 | 2 |
CH3CN | Acetonitrile | 1.479 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.745 | 2 | 3 |
CH3CCH | propyne | 1.480 | 1 | 2 |
1.234 | 2 | 3 | ||
C3H4 | cyclopropene | 1.532 | 1 | 2 |
1.532 | 1 | 3 | ||
1.322 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.516 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.515 | 1 | 2 |
C2H4O | Ethylene oxide | 1.481 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.476 | 2 | 3 |
C2H4S | Thiirane | 1.495 | 2 | 3 |
CH2CHCH3 | Propene | 1.513 | 1 | 2 |
1.355 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.536 | 1 | 2 |
C3H7 | n-Propyl radical | 1.506 | 1 | 2 |
1.542 | 2 | 3 | ||
C4 | Carbon tetramer | 1.315 | 1 | 2 |
1.334 | 1 | 3 | ||
1.334 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.352 | 1 | 2 |
C3H2O | Propadienal | 1.360 | 1 | 2 |
1.346 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.525 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.513 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.507 | 1 | 2 |
1.353 | 2 | 3 | ||
H2NCHCHNH2 | diaminoethylene | 1.358 | 1 | 2 |
CH3CH2CHO | Propanal | 1.535 | 1 | 2 |
1.521 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.298 | 1 | 2 |
1.298 | 1 | 3 | ||
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.520 | 1 | 2 |
C5H4 | pentatetraene | 1.300 | 1 | 2 |
1.300 | 1 | 3 | ||
1.340 | 2 | 4 | ||
1.340 | 3 | 5 | ||
C4H4Se | selenophene | 1.388 | 2 | 4 |
1.388 | 3 | 5 | ||
1.443 | 4 | 5 | ||
C6H6 | Prismane | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
1.573 | 1 | 4 | ||
1.544 | 2 | 3 | ||
1.573 | 2 | 6 | ||
1.573 | 3 | 5 | ||
1.544 | 4 | 5 | ||
1.544 | 4 | 6 | ||
1.544 | 5 | 6 |