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Compare Bonds

18 10 26 16 45

QCISD(T)=FULL/6-31G* 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 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
-0.050 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-0.032
Most positive difference C4H10O Methyl propyl ether0.318

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C5H8O Methyl cyclopropyl ketone 1.126 -0.032
C2H2O2 Ethanedial 1.132 -0.023
C3H6S3 1,3,5-Trithiane 1.114 -0.015
CH3CH2CH2CH3 Butane 1.117 -0.015
C5H6 Propellane 1.106 -0.015
C4H8O2 Ethyl acetate 1.105 -0.012
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.098 -0.011
CH3SH Methanethiol 1.104 -0.009
CH3CN Acetonitrile 1.104 -0.008
C5H8 Ethenylcyclopropane 1.099 -0.007
CH3CH2CHO Propanal 1.103 -0.007
C12H8 biphenylene 1.096 -0.005
CH2NH Methanimine 1.103 -0.004
CH2CS Thioketene 1.090 -0.002
CH3CH2CHO Propanal 1.105 -0.002
CH2 Methylene 1.085 -0.002
C2H4F2 1,2-difluoroethane 1.099 -0.002
CH3CH2CHO Propanal 1.115 -0.001
CH2CHF Ethene, fluoro- 1.087 -0.001
CH3CHO Acetaldehyde 1.114 -0.001
C3H6O 2-Propen-1-ol 1.091 -0.000
C3H6O 2-Propen-1-ol 1.092 0.000
CH2CHCHO Acrolein 1.113 0.001
CH3CH2CHO Propanal 1.096 0.001
CH2NOH formaldoxime 1.086 0.001
CH3NO nitrosomethane 1.094 0.001
CH3CCH propyne 1.096 0.001
CH2BrF Methane, bromofluoro- 1.090 0.001
CH3SeCH3 dimethylselenide 1.093 0.001
CH2CO Ketene 1.083 0.001
CHF3 Methane, trifluoro- 1.091 0.002
CH2CHCHO Acrolein 1.089 0.002
CHFClBr fluorochlorobromomethane 1.088 0.002
CH(CN)3 tricyanomethane 1.100 0.002
HCOOH Formic acid 1.097 0.003
CH2CCH2 allene 1.087 0.003
CH2CHCH2CH3 1-Butene 1.095 0.003
C3H6O 2-Propen-1-ol 1.102 0.003
CH3CHFCH3 2-Fluoropropane 1.093 0.003
CH3CHFCH3 2-Fluoropropane 1.094 0.003
C2H2ClF 1-chloro-1-fluoroethylene 1.082 0.004
C2H6O2S Dimethyl sulfone 1.091 0.004
CH3OC2H5 Ethane, methoxy- 1.092 0.004
CH3SCH3 Dimethyl sulfide 1.091 0.004
CH3OC2H5 Ethane, methoxy- 1.099 0.005
CH2CHCH2CH3 1-Butene 1.090 0.005
CH3 Methyl radical 1.079 0.005
CH2Cl2 Methylene chloride 1.085 0.005
CH3NO nitrosomethane 1.092 0.005
C4H8 cyclobutane 1.093 0.005
C2H3 vinyl 1.080 0.005
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.092 0.006
C2H5Br Ethyl bromide 1.087 0.006
CH2CHF Ethene, fluoro- 1.082 0.006
C2H4S Thiirane 1.083 0.006
CH3NO2 Methane, nitro- 1.088 0.006
CH3OC2H5 Ethane, methoxy- 1.100 0.006
C2H5Br Ethyl bromide 1.093 0.006
CH2CHCHO Acrolein 1.084 0.006
C2H4F2 1,2-difluoroethane 1.093 0.006
H2CS Thioformaldehyde 1.087 0.007
C4H8 cyclobutane 1.091 0.007
CH2NOH formaldoxime 1.085 0.007
C5H8O Cyclopentanone 1.095 0.007
C3H4 cyclopropene 1.088 0.007
CH2CHCHO Acrolein 1.081 0.007
C2H4O Ethylene oxide 1.084 0.008
CH4 Methane 1.087 0.008
CH3CH2SH ethanethiol 1.091 0.008
C3H6O 2-Propen-1-ol 1.096 0.008
CH3Br methyl bromide 1.082 0.008
C2H2+ acetylene cation 1.077 0.008
CH3CHO Acetaldehyde 1.086 0.009
CH3CHFCH3 2-Fluoropropane 1.092 0.009
HCN Hydrogen cyanide 1.064 0.009
CH2Br2 dibromomethane 1.079 0.009
CH3OC2H5 Ethane, methoxy- 1.086 0.009
CH3OC2H5 Ethane, methoxy- 1.089 0.009
CH3F Methyl fluoride 1.087 0.009
CH2CHF Ethene, fluoro- 1.077 0.010
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.091 0.010
CH3CCH propyne 1.060 0.010
C2H5CN ethyl cyanide 1.087 0.010
C4H4Se selenophene 1.079 0.010
CH3CHFCH3 2-Fluoropropane 1.088 0.010
C3H4 cyclopropene 1.072 0.010
C2H5CN ethyl cyanide 1.088 0.011
C3H6O 2-Propen-1-ol 1.078 0.011
C2H3 vinyl 1.085 0.011
CH2F2 Methane, difluoro- 1.084 0.012
CH3NH2 methyl amine 1.093 0.012
CH Methylidyne 1.120 0.012
CH2NH Methanimine 1.081 0.012
C4H2 Diacetylene 1.058 0.012
HCCCl Chloroacetylene 1.055 0.014
HCCBr bromoacetylene 1.055 0.014
CH3CHF2 Ethane, 1,1-difluoro- 1.081 0.015
HCCF Fluoroacetylene 1.053 0.015
C4H4Se selenophene 1.070 0.015
C2H Ethynyl radical 1.047 0.024
HCO Formyl radical 1.080 0.048
C4H10O Methyl propyl ether 1.099 0.318