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Compare Bonds

18 10 26 16 45

QCISD/Def2TZVPP 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 80
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-0.031
Most positive difference C4H6 1-Methylcyclopropene3.121

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H2O2 Ethanedial 1.132 -0.031
CH3CH2CH2CH3 Butane 1.117 -0.023
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.098 -0.019
CH3CN Acetonitrile 1.104 -0.016
CH2Cl chloromethyl radical 1.090 -0.015
CH3CH2CHO Propanal 1.103 -0.014
CH3CCl2CH3 Propane, 2,2-dichloro- 1.101 -0.014
CH2NH Methanimine 1.103 -0.012
CH3CH2CHO Propanal 1.105 -0.010
CH2CS Thioketene 1.090 -0.010
H2CO Formaldehyde 1.111 -0.010
CH3CH2CHO Propanal 1.115 -0.010
C2H4F2 1,2-difluoroethane 1.099 -0.010
CH3CHO Acetaldehyde 1.114 -0.009
CH2CHF Ethene, fluoro- 1.087 -0.009
CH2CHCHO Acrolein 1.113 -0.008
CH(CN)3 tricyanomethane 1.100 -0.007
CH3CH2CHO Propanal 1.096 -0.007
CH3CCH propyne 1.096 -0.007
CH2CO Ketene 1.083 -0.007
CHF3 Methane, trifluoro- 1.091 -0.006
CH2CHCHO Acrolein 1.089 -0.006
CH2CCH2 allene 1.087 -0.006
CH3Cl Methyl chloride 1.090 -0.006
CH3CHS Thioacetaldehyde 1.098 -0.005
CH2CHCH2CH3 1-Butene 1.095 -0.005
CH3CHFCH3 2-Fluoropropane 1.093 -0.004
CH2CHCH2CH3 1-Butene 1.090 -0.004
CH3CHFCH3 2-Fluoropropane 1.094 -0.004
C3H8 Propane 1.096 -0.004
CH2Cl2 Methylene chloride 1.085 -0.003
CH3CHS Thioacetaldehyde 1.090 -0.003
CH3SCH3 Dimethyl sulfide 1.091 -0.003
C2H6O2S Dimethyl sulfone 1.091 -0.003
C2H4S Thiirane 1.083 -0.003
C2H3 vinyl 1.080 -0.002
CH2CHCHO Acrolein 1.084 -0.002
C3H8 Propane 1.094 -0.002
CH2CHF Ethene, fluoro- 1.082 -0.002
C3H4 cyclopropene 1.088 -0.002
C2H5Br Ethyl bromide 1.087 -0.002
C2H4F2 1,2-difluoroethane 1.093 -0.002
CH3NO2 Methane, nitro- 1.088 -0.002
C2H4O Ethylene oxide 1.084 -0.002
H2CS Thioformaldehyde 1.087 -0.001
CH3I methyl iodide 1.084 -0.001
C2H5Br Ethyl bromide 1.093 -0.001
C4H5N Pyrrole 1.076 -0.001
CH2CHCHO Acrolein 1.081 -0.001
CH3CHFCH3 2-Fluoropropane 1.092 -0.000
CH3CHS Thioacetaldehyde 1.089 -0.000
CH Methylidyne 1.120 0.000
CH3CH2SH ethanethiol 1.091 0.001
C4H4Se selenophene 1.079 0.001
CH3CHO Acetaldehyde 1.086 0.001
CH3Br methyl bromide 1.082 0.001
C3H4 cyclopropene 1.072 0.001
CH2Br2 dibromomethane 1.079 0.001
C2H2+ acetylene cation 1.077 0.001
C3H8 Propane 1.089 0.001
CH3CCH propyne 1.060 0.002
C2H5CN ethyl cyanide 1.087 0.002
CH2CHF Ethene, fluoro- 1.077 0.002
C2H5CN ethyl cyanide 1.088 0.002
HCN Hydrogen cyanide 1.064 0.002
CH3NH2 methyl amine 1.093 0.002
CH3CHFCH3 2-Fluoropropane 1.088 0.002
CH2F2 Methane, difluoro- 1.084 0.003
C2H3 vinyl 1.085 0.004
CH2NH Methanimine 1.081 0.005
C4H4Se selenophene 1.070 0.007
CH3CHF2 Ethane, 1,1-difluoro- 1.081 0.007
HCCF Fluoroacetylene 1.053 0.007
CH2I2 Diiodomethane 1.066 0.014
HCNO fulminic acid 1.027 0.033
HCO Formyl radical 1.080 0.037
C4H10O Methyl propyl ether 1.099 0.308
C3H3NO Isoxazole 1.075 0.351
C4H6 1-Methylcyclopropene 1.070 0.439
C4H6 1-Methylcyclopropene 1.098 0.659
C4H6 1-Methylcyclopropene 1.098 0.675
C4H6 1-Methylcyclopropene 1.087 0.737
C4H6 1-Methylcyclopropene 1.087 2.328
C4H6 1-Methylcyclopropene 1.085 3.121