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

LSDA/aug-cc-pV(T+d)Z for rCH

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


Differences greater than 0.016 are in the 0.016 bin. Differences less than -0.008 are in the -0.008 bin.

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

  Species Name Difference (Å)
Most negative difference CH3SH Methanethiol-0.007
Most positive difference H2CS Thioformaldehyde0.012

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SH Methanethiol 1.104 -0.007
CH2PH Phosphaethene 1.090 0.002
CH2CS Thioketene 1.090 0.002
CH2PH Phosphaethene 1.090 0.004
CH3Cl Methyl chloride 1.090 0.005
H2CS Thioformaldehyde 1.087 0.012