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18 10 26 16 45

B3PW91/daug-cc-pVTZ for rCH

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


Differences greater than 5.500 are in the 5.500 bin. Differences less than -0.500 are in the -0.500 bin.

histogram chart 90
histogram chart 80 histogram chart
histogram chart 70 histogram chart
histogram chart 60 histogram chart
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.500 0.000 0.500 1.000 1.500 2.000 2.500 3.000 3.500 4.000 4.500 5.000 5.500
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H2O2 Ethanedial-0.025
Most positive difference C4H6 1-Methylcyclopropene3.115

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H2O2 Ethanedial 1.132 -0.025
C4H8O2 Ethyl acetate 1.105 -0.019
CH3COCH3 Acetone 1.103 -0.016
CH3SH Methanethiol 1.104 -0.015
CH3CN Acetonitrile 1.104 -0.014
CH3CH2CHO Propanal 1.103 -0.013
CH2Cl chloromethyl radical 1.090 -0.013
C8H8 cubane 1.097 -0.009
CH2NH Methanimine 1.103 -0.008
CH3CH2CHO Propanal 1.105 -0.007
CH3CH2OH Ethanol 1.098 -0.007
CH2CS Thioketene 1.090 -0.007
CH2CHF Ethene, fluoro- 1.087 -0.007
C2H4F2 1,2-difluoroethane 1.099 -0.006
CH3CH2CHO Propanal 1.096 -0.006
CH3CCH propyne 1.096 -0.004
CH3Cl Methyl chloride 1.090 -0.004
CH2CHCHO Acrolein 1.089 -0.004
CH2CO Ketene 1.083 -0.003
H2CO Formaldehyde 1.111 -0.003
CH3CH2CHO Propanal 1.115 -0.003
CH3SOCH3 Dimethyl sulfoxide 1.093 -0.003
CHFClBr fluorochlorobromomethane 1.088 -0.003
CH2CCH2 allene 1.087 -0.003
CH3CHO Acetaldehyde 1.114 -0.003
CH3CHS Thioacetaldehyde 1.098 -0.003
C2H4 Ethylene 1.086 -0.002
CH3CHS Thioacetaldehyde 1.090 -0.002
CH2CHCHO Acrolein 1.113 -0.002
CH3SCH3 Dimethyl sulfide 1.091 -0.002
C3H8 Propane 1.096 -0.002
CH3CHClCH3 Propane, 2-chloro- 1.091 -0.001
C3H8 Propane 1.094 -0.001
C3H6 Cyclopropane 1.083 -0.001
CH2Cl2 Methylene chloride 1.085 -0.001
C6H6 Benzene 1.084 -0.001
CH3OCH3 Dimethyl ether 1.099 -0.001
C2H4S Thiirane 1.083 -0.000
C2H5Br Ethyl bromide 1.087 -0.000
CHF3 Methane, trifluoro- 1.091 0.000
C4H4O Furan 1.076 0.000
CH3 Methyl radical 1.079 0.000
CH2CHCHO Acrolein 1.084 0.000
C2H2 Acetylene 1.063 0.000
HCOOH Formic acid 1.097 0.001
C2H6 Ethane 1.091 0.001
C2H5Br Ethyl bromide 1.093 0.001
CH2CHF Ethene, fluoro- 1.082 0.001
CH3CHClCH3 Propane, 2-chloro- 1.092 0.001
C2H4F2 1,2-difluoroethane 1.093 0.001
C3H4 cyclopropene 1.088 0.002
CH2CHCHO Acrolein 1.081 0.002
CH4 Methane 1.087 0.002
C2H4O Ethylene oxide 1.084 0.002
CH3CHO Acetaldehyde 1.086 0.002
H2CS Thioformaldehyde 1.087 0.002
CH3CH2SH ethanethiol 1.091 0.002
CH3Br methyl bromide 1.082 0.003
C3H8 Propane 1.089 0.003
CH3CCH propyne 1.060 0.003
C2H5CN ethyl cyanide 1.087 0.003
CH3CHS Thioacetaldehyde 1.089 0.003
C4H4Se selenophene 1.079 0.003
CH3CH2OH Ethanol 1.088 0.003
CH2Br2 dibromomethane 1.079 0.003
C2H2+ acetylene cation 1.077 0.003
HCN Hydrogen cyanide 1.064 0.004
C3H4 cyclopropene 1.072 0.004
CH3F Methyl fluoride 1.087 0.004
CH2CHF Ethene, fluoro- 1.077 0.004
CH3OCH3 Dimethyl ether 1.085 0.004
CH Methylidyne 1.120 0.005
C2H5CN ethyl cyanide 1.088 0.005
CH3NH2 methyl amine 1.093 0.006
CH2F2 Methane, difluoro- 1.084 0.008
C4H4Se selenophene 1.070 0.008
HCCF Fluoroacetylene 1.053 0.009
CH3CHF2 Ethane, 1,1-difluoro- 1.081 0.009
CHCl3 Chloroform 1.073 0.009
CH2NH Methanimine 1.081 0.010
CH3CH2OH Ethanol 1.086 0.011
HCNO fulminic acid 1.027 0.034
CH3SOCH3 Dimethyl sulfoxide 1.054 0.034
HCO Formyl radical 1.080 0.043
C3H3NO Isoxazole 1.075 0.342
C4H6 1-Methylcyclopropene 1.070 0.433
C4H6 1-Methylcyclopropene 1.098 0.657
C4H6 1-Methylcyclopropene 1.098 0.677
C4H6 1-Methylcyclopropene 1.087 0.739
C4H6 1-Methylcyclopropene 1.087 2.319
C4H6 1-Methylcyclopropene 1.085 3.115