return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

MP2=FULL/cc-pCVDZ for rCH

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


Differences greater than 0.018 are in the 0.018 bin. Differences less than -0.006 are in the -0.006 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.006 -0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SH Methanethiol-0.005
Most positive difference HCN Hydrogen cyanide0.014

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SH Methanethiol 1.104 -0.005
CH2 Methylene 1.085 0.004
H2CO Formaldehyde 1.111 0.004
CH2CCH2 allene 1.087 0.006
CH3Cl Methyl chloride 1.090 0.007
C2H4 Ethylene 1.086 0.007
C2H6 Ethane 1.091 0.010
C2H2 Acetylene 1.063 0.011
CH4 Methane 1.087 0.011
C2H4O Ethylene oxide 1.084 0.011
CH2NN diazomethane 1.075 0.012
H2CS Thioformaldehyde 1.087 0.013
HCN Hydrogen cyanide 1.064 0.014