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Compare Bonds

18 10 26 16 45

B2PLYP=FULLultrafine/6-31G** for rCC

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 1.800 are in the 1.800 bin. Differences less than -0.600 are in the -0.600 bin.

histogram chart 100
histogram chart 80 histogram chart
histogram chart 60 histogram chart
histogram chart 40 histogram chart
histogram chart 20 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.600 -0.400 -0.200 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C4H10O Methyl propyl ether-0.438
Most positive difference C4H6 1-Methylcyclopropene0.783

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C4H10O Methyl propyl ether 1.530 -0.438
C4H6 1-Methylcyclopropene 1.515 -0.424
C3H3NO Isoxazole 1.356 -0.040
C3F6 hexafluoropropene 1.513 -0.020
CH2CHCH3 Propene 1.353 -0.019
C12H8 biphenylene 1.524 -0.017
CH3CHS Thioacetaldehyde 1.506 -0.012
CF2CCl2 difluorodichloroethylene 1.345 -0.011
C5H6 Propellane 1.596 -0.011
C12H8 biphenylene 1.428 -0.010
C2H6 Ethane 1.536 -0.010
C12H8 biphenylene 1.432 -0.009
C5H6 Propellane 1.525 -0.009
C2N2 Cyanogen 1.389 -0.008
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.469 -0.008
C2H2O2 Ethanedial 1.526 -0.008
CH2CHCH2CH3 1-Butene 1.342 -0.008
C2H4 Ethylene 1.339 -0.007
C2H2O4 Oxalic Acid 1.544 -0.007
C4H8 cyclobutane 1.555 -0.006
C2H3 vinyl 1.316 -0.006
CH2ClCCCl 1,3-dichloropropyne 1.456 -0.006
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.344 -0.006
C2H Ethynyl radical 1.217 -0.006
CH3CH2SH ethanethiol 1.528 -0.006
CH3CHFCH3 2-Fluoropropane 1.521 -0.006
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.344 -0.005
C5H8 Bicyclo[1.1.1]pentane 1.557 -0.005
C4H6 Bicyclo[1.1.0]butane 1.497 -0.004
C4H4Se selenophene 1.433 -0.004
CH3CCl2CH3 Propane, 2,2-dichloro- 1.523 -0.004
CH3COCH3 Acetone 1.520 -0.004
C6H6 Benzvalene 1.452 -0.004
C4H5N Pyrrole 1.382 -0.004
CH2CHF Ethene, fluoro- 1.329 -0.004
C2H2N2O Furazan 1.421 -0.004
C6H6 Benzvalene 1.529 -0.004
C2H4S Thiirane 1.484 -0.004
C2H5Br Ethyl bromide 1.518 -0.004
C8H8 cubane 1.571 -0.003
CH2CHCH2CH3 1-Butene 1.536 -0.003
CH3CHClCH3 Propane, 2-chloro- 1.522 -0.003
CH2CHCHO Acrolein 1.341 -0.003
C4H8O2 Ethyl acetate 1.515 -0.002
C4H6 Bicyclo[1.1.0]butane 1.498 -0.002
C3H4 cyclopropene 1.509 -0.002
C2H5CN ethyl cyanide 1.468 -0.002
CH2CS Thioketene 1.314 -0.002
CH3CH2CH2CH3 Butane 1.531 -0.002
CH3CSNH2 Ethanethioamide 1.512 -0.002
C6H6 Benzene 1.397 -0.001
CH2CHCH2F Allyl Fluoride 1.333 -0.001
C2H2ClF 1-chloro-1-fluoroethylene 1.327 -0.001
CH3CH2CHO Propanal 1.509 -0.001
C4H8O2 Ethyl acetate 1.508 -0.001
CH3CH2CHO Propanal 1.523 -0.001
C6H4Cl2 1,4-dichlorobenzene 1.394 -0.000
C4H4O Furan 1.361 -0.000
C10H8 naphthalene 1.420 0.000
CH2CCH2 allene 1.308 0.000
CH3CCH propyne 1.460 0.001
C12H8 biphenylene 1.372 0.001
C3H4 cyclopropene 1.296 0.002
C3H2O3 vinylene carbonate 1.331 0.002
C3H8 Propane 1.526 0.002
C2H2+ acetylene cation 1.253 0.002
C4H4O Furan 1.431 0.002
C6H6 Benzvalene 1.339 0.002
CH2CO Ketene 1.314 0.002
C3F6 hexafluoropropene 1.329 0.002
C2H3NO Nitrosoethylene 1.335 0.003
CH3CN Acetonitrile 1.458 0.003
CH3CHO Acetaldehyde 1.501 0.004
C3H6 Cyclopropane 1.501 0.004
CH3CCH propyne 1.207 0.004
C6H6 Benzvalene 1.503 0.005
CH3CHF2 Ethane, 1,1-difluoro- 1.498 0.005
CH2CHCHO Acrolein 1.468 0.005
C6H4Cl2 1,4-dichlorobenzene 1.388 0.006
C10H8 naphthalene 1.410 0.006
C4H5N Pyrrole 1.417 0.006
C10H8 naphthalene 1.370 0.006
C2H4O Ethylene oxide 1.459 0.006
HCCF Fluoroacetylene 1.198 0.006
HCCBr bromoacetylene 1.204 0.007
C2H2 Acetylene 1.203 0.007
CH2CHCH2F Allyl Fluoride 1.488 0.008
C2H5CN ethyl cyanide 1.526 0.008
C3H4N2 1H-Imidazole 1.364 0.008
CH2CHCH2CH3 1-Butene 1.493 0.008
CH2ClCCCl 1,3-dichloropropyne 1.201 0.010
C4 Carbon tetramer 1.304 0.010
C10H8 naphthalene 1.420 0.011
C2H4F2 1,2-difluoroethane 1.493 0.011
CH2CHCH3 Propene 1.488 0.011
SiC2 Silicon dicarbide 1.265 0.012
CH(CN)3 tricyanomethane 1.460 0.016
F2CCCF2 tetrafluoroallene 1.282 0.017
ClCOClCO Oxalyl chloride 1.534 0.017
C12H8 biphenylene 1.370 0.020
C3 carbon trimer 1.277 0.024
C3O2 Carbon suboxide 1.251 0.027
C4H6 1-Methylcyclopropene 1.300 0.207
C4H6 1-Methylcyclopropene 1.476 0.783