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

B1B95/aug-cc-pVDZ for rCS

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


Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CHSHCH3 2-Propanethiol-0.010
Most positive difference C4H6S Thiophene, 2,5-dihydro-0.017

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 -0.010
CH3SSH Hydrogen methyl disulfide 1.823 -0.008
C3H6S Thietane 1.847 -0.005
CH3SH Methanethiol 1.818 0.000
H2CS Thioformaldehyde 1.611 0.001
C2H4S Thiirane 1.815 0.002
SCSe Carbon sulfide selenide 1.553 0.006
CH3SCH3 Dimethyl sulfide 1.802 0.006
C4H4S Thiophene 1.714 0.006
CH3SSCH3 Disulfide, dimethyl 1.810 0.007
CS2 Carbon disulfide 1.554 0.007
CS carbon monosulfide 1.535 0.007
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.007
CH3CSNH2 Ethanethioamide 1.647 0.007
C5H6S Thiophene, 3-methyl- 1.714 0.008
HNCS Isothiocyanic acid 1.567 0.009
C3H7SH 1-Propanethiol 1.820 0.010
OCS Carbonyl sulfide 1.560 0.010
C3H6S3 1,3,5-Trithiane 1.801 0.010
CH3CHS Thioacetaldehyde 1.610 0.011
CH2CS Thioketene 1.554 0.011
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.012
C2H6O2S Dimethyl sulfone 1.777 0.015
CHSNH2 thioformamide 1.626 0.015
CH3SOCH3 Dimethyl sulfoxide 1.799 0.017
C4H6S Thiophene, 2,5-dihydro- 1.816 0.017