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/aug-cc-pVDZ for rHN

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 0 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 CH3CSNH2 Ethanethioamide-0.038
Most positive difference HNCS Isothiocyanic acid0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CSNH2 Ethanethioamide 1.050 -0.038
NH4+ ammonium cation 1.029 -0.002
LiNH2 lithium amide 1.022 0.000
NHF2 difluoramine 1.026 0.006
CHSNH2 thioformamide 1.006 0.007
CHSNH2 thioformamide 1.001 0.010
NH2SH Thiohydroxylamine 1.008 0.012
NHCl2 dichloroamine 1.014 0.017
HNCS Isothiocyanic acid 0.993 0.020