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18 10 26 16 45

QCISD(T)=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 ether0.314

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
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.098 -0.004
CH3CN Acetonitrile 1.104 -0.001
C5H8 Ethenylcyclopropane 1.099 -0.001
CH3SH Methanethiol 1.104 -0.001
C12H8 biphenylene 1.096 0.000
CH3CH2CHO Propanal 1.103 0.001
C3H6O 2-Propen-1-ol 1.102 0.004
CH3CH2CHO Propanal 1.105 0.005
CH2NH Methanimine 1.103 0.005
CH2CS Thioketene 1.090 0.005
C2H4F2 1,2-difluoroethane 1.099 0.007
CH2CHF Ethene, fluoro- 1.087 0.007
CH(CN)3 tricyanomethane 1.100 0.008
CH3CCH propyne 1.096 0.008
C3H6O 2-Propen-1-ol 1.091 0.008
CH3CH2CHO Propanal 1.096 0.008
CH3CH2CHO Propanal 1.115 0.008
C3H6O 2-Propen-1-ol 1.092 0.008
CH2NOH formaldoxime 1.086 0.009
CH2CO Ketene 1.083 0.009
CH3NO nitrosomethane 1.094 0.009
CH3CHO Acetaldehyde 1.114 0.010
CH2 Methylene 1.085 0.010
CHF3 Methane, trifluoro- 1.091 0.010
CH2CHCHO Acrolein 1.089 0.010
CH2CCH2 allene 1.087 0.010
CH3SeCH3 dimethylselenide 1.093 0.010
CHFClBr fluorochlorobromomethane 1.088 0.010
CH2CHCHO Acrolein 1.113 0.011
CH2BrF Methane, bromofluoro- 1.090 0.011
CH2CHCH2CH3 1-Butene 1.095 0.011
CH3CHFCH3 2-Fluoropropane 1.093 0.011
CH3CHFCH3 2-Fluoropropane 1.094 0.011
C2H6O2S Dimethyl sulfone 1.091 0.011
C2H2ClF 1-chloro-1-fluoroethylene 1.082 0.012
CH3OC2H5 Ethane, methoxy- 1.092 0.012
CH3SCH3 Dimethyl sulfide 1.091 0.012
CH2CHCH2CH3 1-Butene 1.090 0.012
CH3NO nitrosomethane 1.092 0.012
C4H8 cyclobutane 1.093 0.013
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.092 0.013
HCOOH Formic acid 1.097 0.013
CH3OC2H5 Ethane, methoxy- 1.099 0.013
C4H8 cyclobutane 1.091 0.013
CH3NO2 Methane, nitro- 1.088 0.014
CH2Cl2 Methylene chloride 1.085 0.014
CH2CHCHO Acrolein 1.084 0.014
C6H6 Benzvalene 1.082 0.014
C2H5Br Ethyl bromide 1.093 0.014
C5H8O Cyclopentanone 1.095 0.014
C2H4S Thiirane 1.083 0.014
C2H4F2 1,2-difluoroethane 1.093 0.014
CH3OC2H5 Ethane, methoxy- 1.100 0.014
CH2CHF Ethene, fluoro- 1.082 0.014
C3H4 cyclopropene 1.088 0.015
C2H5Br Ethyl bromide 1.087 0.015
CH3 Methyl radical 1.079 0.015
C6H6 Benzvalene 1.078 0.015
CH2CHCHO Acrolein 1.081 0.015
C2H4O Ethylene oxide 1.084 0.015
C2H3 vinyl 1.080 0.015
C6H6 Benzvalene 1.078 0.015
CH4 Methane 1.087 0.016
CH3CH2SH ethanethiol 1.091 0.016
C3H6O 2-Propen-1-ol 1.096 0.016
CH3CHO Acetaldehyde 1.086 0.016
CH3OC2H5 Ethane, methoxy- 1.089 0.016
CH2NOH formaldoxime 1.085 0.016
C4H4Se selenophene 1.079 0.016
CH3CHFCH3 2-Fluoropropane 1.092 0.016
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.091 0.016
H2CS Thioformaldehyde 1.087 0.016
CH3OC2H5 Ethane, methoxy- 1.086 0.017
CH3CHFCH3 2-Fluoropropane 1.088 0.017
C2H5CN ethyl cyanide 1.087 0.017
C2H5CN ethyl cyanide 1.088 0.017
CH3Br methyl bromide 1.082 0.018
CH2CHF Ethene, fluoro- 1.077 0.018
C2H2+ acetylene cation 1.077 0.018
HCN Hydrogen cyanide 1.064 0.018
CH3CCH propyne 1.060 0.018
CH3F Methyl fluoride 1.087 0.018
C3H4 cyclopropene 1.072 0.018
CH2Br2 dibromomethane 1.079 0.019
C3H6O 2-Propen-1-ol 1.078 0.019
CH3NH2 methyl amine 1.093 0.019
C2H3 vinyl 1.085 0.020
CH2F2 Methane, difluoro- 1.084 0.020
C4H2 Diacetylene 1.058 0.021
HCCF Fluoroacetylene 1.053 0.022
CH2NH Methanimine 1.081 0.022
HCCCl Chloroacetylene 1.055 0.022
CH3CHF2 Ethane, 1,1-difluoro- 1.081 0.022
HCCBr bromoacetylene 1.055 0.022
CH Methylidyne 1.120 0.022
C4H4Se selenophene 1.070 0.023
C2H Ethynyl radical 1.047 0.032
HCO Formyl radical 1.080 0.059
C4H10O Methyl propyl ether 1.099 0.314