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18 10 26 16 45

B3LYPultrafine/3-21G for rCS

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


Differences greater than 0.220 are in the 0.220 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 0.000 0.020 0.040 0.060 0.080 0.100 0.120 0.140 0.160 0.180 0.200 0.220
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CS2 Carbon disulfide0.040
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.133

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CS2 Carbon disulfide 1.554 0.040
SCSe Carbon sulfide selenide 1.553 0.042
H2CS Thioformaldehyde 1.611 0.048
OCS Carbonyl sulfide 1.560 0.053
CH2CS Thioketene 1.554 0.055
CH3CHS Thioacetaldehyde 1.610 0.058
CH3CSNH2 Ethanethioamide 1.647 0.063
CHSNH2 thioformamide 1.626 0.070
CH3SSH Hydrogen methyl disulfide 1.823 0.082
CH3SH Methanethiol 1.818 0.091
C3H6S3 1,3,5-Trithiane 1.801 0.092
CH3SCH3 Dimethyl sulfide 1.802 0.098
C2H6O2S Dimethyl sulfone 1.777 0.119
C2H4S Thiirane 1.815 0.130
CH3SOCH3 Dimethyl sulfoxide 1.799 0.133