Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/aug-cc-pVQZ
50 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.423 | 0.174 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.200 |
Highest value | C3H7+ | cyclopropane, protonated | 1.827 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.249 | 1 | 2 |
HCCH- | acetylene anion | 1.204 | 1 | 2 |
C2H2 | Acetylene | 1.204 | 1 | 2 |
C2H2+ | acetylene cation | 1.251 | 1 | 2 |
H2CC- | vinylidene anion | 1.337 | 1 | 2 |
C2H3 | vinyl | 1.307 | 1 | 2 |
C2H3+ | vinyl cation | 1.226 | 2 | 3 |
C2H4 | Ethylene | 1.331 | 1 | 2 |
C2H4+ | Ethylene cation | 1.387 | 1 | 2 |
C2H5 | Ethyl radical | 1.484 | 1 | 2 |
C3 | carbon trimer | 1.299 | 1 | 2 |
1.299 | 1 | 3 | ||
SiC2 | Silicon dicarbide | 1.270 | 2 | 3 |
HCCO | ketenyl radical | 1.301 | 1 | 2 |
HCCF | Fluoroacetylene | 1.200 | 1 | 2 |
C2H2O | Oxirene | 1.268 | 2 | 3 |
CH2CO | Ketene | 1.314 | 1 | 2 |
CH3CN | Acetonitrile | 1.457 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.723 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.276 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.325 | 1 | 2 |
CH3CCH | propyne | 1.455 | 1 | 2 |
1.207 | 2 | 3 | ||
CH2CCH2 | allene | 1.306 | 1 | 2 |
1.306 | 1 | 3 | ||
C3H4 | cyclopropene | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
1.294 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.505 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.522 | 1 | 2 |
C2H4O+ | ethylene oxide cation | 1.469 | 2 | 3 |
C2H4S | Thiirane | 1.483 | 2 | 3 |
CH2CHSH | Ethenethiol | 1.336 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.514 | 1 | 2 |
C3H6 | Cyclopropane | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.499 | 1 | 2 |
1.334 | 2 | 3 | ||
C2H6N+ | aziridine, protonated | 1.477 | 2 | 3 |
CH3CH2OH | Ethanol | 1.518 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.524 | 1 | 2 |
CH3CHCH3+ | Isopropyl cation | 1.435 | 1 | 3 |
1.435 | 1 | 4 | ||
C3H7 | n-Propyl radical | 1.486 | 1 | 2 |
1.533 | 2 | 3 | ||
C3H7+ | cyclopropane, protonated | 1.394 | 1 | 2 |
1.723 | 1 | 3 | ||
1.827 | 2 | 3 | ||
C3H8 | Propane | 1.531 | 1 | 2 |
1.531 | 1 | 3 | ||
C4 | Carbon tetramer | 1.294 | 1 | 2 |
1.316 | 1 | 3 | ||
1.316 | 2 | 4 | ||
C3O | Tricarbon monoxide | 1.278 | 1 | 2 |
HNCCNH | Ethenediimine | 1.310 | 1 | 2 |
C2H2O2 | Ethanedial | 1.534 | 1 | 2 |
C3H2O | Propadienal | 1.330 | 1 | 2 |
1.304 | 2 | 3 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.329 | 1 | 2 |
C2H3NO | Nitrosoethylene | 1.339 | 1 | 2 |
CH2CHCHO | Acrolein | 1.473 | 1 | 2 |
1.339 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.508 | 1 | 2 |
C2H5CN | ethyl cyanide | 1.539 | 1 | 2 |
1.461 | 2 | 3 | ||
CH2FCH2OH | 2-fluoroethanol | 1.514 | 1 | 2 |
CH2CHCH2F | Allyl Fluoride | 1.493 | 1 | 2 |
1.333 | 2 | 3 | ||
C4H6 | Bicyclo[1.1.0]butane | 1.489 | 1 | 2 |
1.496 | 1 | 3 | ||
1.496 | 1 | 4 | ||
1.496 | 2 | 3 | ||
1.496 | 2 | 4 | ||
CH3COCH3 | Acetone | 1.519 | 1 | 3 |
1.519 | 1 | 4 | ||
CH3CH2CHO | Propanal | 1.525 | 1 | 2 |
1.510 | 2 | 3 | ||
CH3CHFCH3 | 2-Fluoropropane | 1.518 | 1 | 4 |
1.518 | 1 | 5 | ||
CH3CH2CH2CH3 | Butane | 1.532 | 1 | 2 |
1.530 | 1 | 3 | ||
1.530 | 2 | 4 | ||
C3O2 | Carbon suboxide | 1.276 | 1 | 2 |
1.276 | 1 | 3 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.209 | 1 | 2 |
1.440 | 2 | 3 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.206 | 1 | 2 |
1.438 | 2 | 3 | ||
C2H2N2O | Furazan | 1.420 | 4 | 5 |
C3H3NO | Isoxazole | 1.422 | 1 | 2 |
1.361 | 1 | 3 | ||
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.521 | 1 | 2 |
C5H4 | pentatetraene | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
1.314 | 2 | 4 | ||
1.314 | 3 | 5 | ||
C4H4O | Furan | 1.362 | 2 | 4 |
1.362 | 3 | 5 | ||
1.435 | 4 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.336 | 2 | 4 |
1.337 | 3 | 5 | ||
C5H8 | Bicyclo[1.1.1]pentane | 1.556 | 1 | 2 |
1.556 | 1 | 3 | ||
1.556 | 1 | 4 | ||
1.556 | 2 | 5 | ||
1.556 | 3 | 5 | ||
1.556 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.333 | 5 | 6 |
C4H6O2 | γ–Butyrolactone | 1.526 | 1 | 2 |
1.529 | 2 | 3 | ||
1.535 | 3 | 4 | ||
C4H8O2 | Ethyl acetate | 1.511 | 1 | 2 |
1.515 | 5 | 6 | ||
C5H4O2 | furfural | 1.372 | 2 | 3 |
1.420 | 3 | 5 | ||
1.377 | 4 | 5 | ||
1.452 | 4 | 6 | ||
C8H8 | cubane | 1.570 | 1 | 2 |
1.570 | 1 | 3 | ||
1.570 | 1 | 5 | ||
1.570 | 2 | 4 | ||
1.570 | 2 | 6 | ||
1.570 | 3 | 4 | ||
1.570 | 3 | 7 | ||
1.570 | 4 | 8 | ||
1.570 | 5 | 6 | ||
1.570 | 5 | 7 | ||
1.570 | 6 | 8 | ||
1.570 | 7 | 8 |