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

B3PW91/6-31G** for rCS

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


Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

histogram chart 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart
-0.100 0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000 1.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CHSHCH3 2-Propanethiol-0.006
Most positive difference C5H10S 2H-Thiopyran, tetrahydro-0.986

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 -0.006
CH3SSH Hydrogen methyl disulfide 1.823 -0.002
HCS+ Thioformyl cation 1.478 0.002
H2CS Thioformaldehyde 1.611 0.002
C3H6S Thietane 1.847 0.003
SCSe Carbon sulfide selenide 1.553 0.004
CS2 Carbon disulfide 1.554 0.005
CH3SH Methanethiol 1.818 0.005
C2H4S Thiirane 1.815 0.006
CH3S thiomethoxy 1.791 0.008
OCS Carbonyl sulfide 1.560 0.009
HNCS Isothiocyanic acid 1.567 0.010
CS carbon monosulfide 1.535 0.010
CH2CS Thioketene 1.554 0.011
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.011
C4H4S Thiophene 1.714 0.011
CH3CSNH2 Ethanethioamide 1.647 0.012
CH3SCH3 Dimethyl sulfide 1.802 0.012
C5H6S Thiophene, 3-methyl- 1.714 0.012
CH3CHS Thioacetaldehyde 1.610 0.013
CH3SSCH3 Disulfide, dimethyl 1.810 0.013
C3H7SH 1-Propanethiol 1.820 0.016
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.018
C3H6S3 1,3,5-Trithiane 1.801 0.018
CHSNH2 thioformamide 1.626 0.018
C2H6O2S Dimethyl sulfone 1.777 0.020
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.021
C4H6S Thiophene, 2,5-dihydro- 1.816 0.022
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.986