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Compare Bonds

18 10 26 16 45

MP4=FULL/cc-pVDZ for rCH

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 120
histogram chart 100 histogram chart
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
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C5H8O Methyl cyclopropyl ketone-0.025
Most positive difference C4H10O Methyl propyl ether0.315

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C5H8O Methyl cyclopropyl ketone 1.126 -0.025
C5H6 Propellane 1.106 -0.008
CH3CH2CH2CH3 Butane 1.117 -0.008
C3H6S3 1,3,5-Trithiane 1.114 -0.007
C4H8O2 Ethyl acetate 1.105 -0.005
CH3CN Acetonitrile 1.104 -0.002
CH3SH Methanethiol 1.104 -0.001
C5H8 Ethenylcyclopropane 1.099 -0.001
C12H8 biphenylene 1.096 0.000
CH3CH2CHO Propanal 1.103 0.001
CH3CH2CHO Propanal 1.105 0.005
CH2NH Methanimine 1.103 0.005
CH2CS Thioketene 1.090 0.005
C2H4F2 1,2-difluoroethane 1.099 0.006
CH3OH Methyl alcohol 1.096 0.007
CH3CH2CHO Propanal 1.096 0.008
CH3CCH propyne 1.096 0.008
CH2 Methylene 1.085 0.008
CH2NOH formaldoxime 1.086 0.009
CH2PH Phosphaethene 1.090 0.009
CH(CN)3 tricyanomethane 1.100 0.009
CH2CO Ketene 1.083 0.009
HCCl Chloromethylene 1.119 0.009
H2CO Formaldehyde 1.111 0.009
CH3NO nitrosomethane 1.094 0.009
CH3CH2CHO Propanal 1.115 0.010
CH2PH Phosphaethene 1.090 0.010
CH3SeCH3 dimethylselenide 1.093 0.010
CH2CHCH2CH3 1-Butene 1.095 0.010
CH3Cl Methyl chloride 1.090 0.010
CH3CHFCH3 2-Fluoropropane 1.093 0.010
CH3CHFCH3 2-Fluoropropane 1.094 0.011
CH2BrF Methane, bromofluoro- 1.090 0.011
C2H4 Ethylene 1.086 0.011
CH3CHO Acetaldehyde 1.114 0.011
C2H2ClF 1-chloro-1-fluoroethylene 1.082 0.011
CHFClBr fluorochlorobromomethane 1.088 0.011
C2H6O2S Dimethyl sulfone 1.091 0.012
C3H8 Propane 1.096 0.012
CH3OC2H5 Ethane, methoxy- 1.092 0.012
C4H8 cyclobutane 1.093 0.012
CH2CHCH2CH3 1-Butene 1.090 0.012
C3H8 Propane 1.094 0.012
CH3NO nitrosomethane 1.092 0.012
C3H6 Cyclopropane 1.083 0.012
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.092 0.013
CH3OC2H5 Ethane, methoxy- 1.099 0.013
C4H8 cyclobutane 1.091 0.013
CH3NO2 Methane, nitro- 1.088 0.013
CH3 Methyl radical 1.079 0.013
CH3CHClCH3 Propane, 2-chloro- 1.091 0.014
C2H3 vinyl 1.080 0.014
HCOOH Formic acid 1.097 0.014
C6H6 Benzvalene 1.082 0.014
CH2Cl2 Methylene chloride 1.085 0.014
C5H8O Cyclopentanone 1.095 0.014
C2H4S Thiirane 1.083 0.014
CH3OC2H5 Ethane, methoxy- 1.100 0.014
C2H6 Ethane 1.091 0.014
C2H4F2 1,2-difluoroethane 1.093 0.014
CH3CHClCH3 Propane, 2-chloro- 1.092 0.014
C3H4 cyclopropene 1.088 0.014
C2H2 Acetylene 1.063 0.015
C10H8 Azulene 1.084 0.015
C2H4O Ethylene oxide 1.084 0.015
C3H3NO Oxazole 1.073 0.015
CH4 Methane 1.087 0.015
C3H3NO Oxazole 1.075 0.015
C10H8 Azulene 1.080 0.015
C3H3NO Oxazole 1.075 0.015
C6H6 Benzvalene 1.078 0.015
CH3CH2SH ethanethiol 1.091 0.015
C6H6 Benzvalene 1.078 0.015
CH3OC2H5 Ethane, methoxy- 1.089 0.015
C10H8 Azulene 1.081 0.016
CH3CHO Acetaldehyde 1.086 0.016
C3H8 Propane 1.089 0.016
CH2NOH formaldoxime 1.085 0.016
CH3CHFCH3 2-Fluoropropane 1.092 0.016
CH3OC2H5 Ethane, methoxy- 1.086 0.016
C4H4Se selenophene 1.079 0.016
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.091 0.017
CH3CHFCH3 2-Fluoropropane 1.088 0.017
C2H2+ acetylene cation 1.077 0.017
H2CS Thioformaldehyde 1.087 0.017
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.087 0.017
CH3Br methyl bromide 1.082 0.017
CH3CCH propyne 1.060 0.017
CH3F Methyl fluoride 1.087 0.018
HCN Hydrogen cyanide 1.064 0.018
C3H4 cyclopropene 1.072 0.018
C10H8 Azulene 1.081 0.019
C10H8 Azulene 1.083 0.019
C2H3 vinyl 1.085 0.019
CH3NH2 methyl amine 1.093 0.019
CH2Br2 dibromomethane 1.079 0.019
C4H2 Diacetylene 1.058 0.020
HCCCl Chloroacetylene 1.055 0.022
HCCBr bromoacetylene 1.055 0.022
CH2NH Methanimine 1.081 0.022
C4H4Se selenophene 1.070 0.023
C3H5 Allyl radical 1.069 0.030
C2H Ethynyl radical 1.047 0.030
C4H10O Methyl propyl ether 1.099 0.315