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

QCISD(T)=FULL/aug-cc-pVTZ for rHC

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


Differences greater than 0.020 are in the 0.020 bin. Differences less than -0.040 are in the -0.040 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.040 -0.035 -0.030 -0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.036
Most positive difference CH3SSH Hydrogen methyl disulfide0.001

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.036
CH2CHCH2F Allyl Fluoride 1.105 -0.026
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.019
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.017
H2CSe Selenoformaldehyde 1.090 -0.010
CH2CHCH2F Allyl Fluoride 1.090 -0.007
CHSNH2 thioformamide 1.090 -0.007
CH2CHCH2F Allyl Fluoride 1.098 -0.006
C2H2N2O Furazan 1.076 -0.004
CH3SSH Hydrogen methyl disulfide 1.087 -0.001
CH2CHCH2F Allyl Fluoride 1.080 -0.001
CH3SSH Hydrogen methyl disulfide 1.087 -0.000
CH3SSH Hydrogen methyl disulfide 1.089 0.001