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18 10 26 16 45

B1B95/STO-3G for rCS

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


Differences greater than 0.200 are in the 0.200 bin. Differences less than -0.040 are in the -0.040 bin.

histogram chart 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.040 -0.020 0.000 0.020 0.040 0.060 0.080 0.100 0.120 0.140 0.160 0.180 0.200
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CSNH2 Ethanethioamide-0.030
Most positive difference C2H6O2S Dimethyl sulfone0.189

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CSNH2 Ethanethioamide 1.647 -0.030
CH3CHSHCH3 2-Propanethiol 1.849 -0.022
C3H6S Thietane 1.847 -0.018
C2H4S Thiirane 1.815 -0.017
CHSNH2 thioformamide 1.626 -0.015
H2CS Thioformaldehyde 1.611 -0.009
CH3SH Methanethiol 1.818 -0.008
HNCS Isothiocyanic acid 1.567 -0.007
CH3CHS Thioacetaldehyde 1.610 -0.006
CH3SSH Hydrogen methyl disulfide 1.823 -0.005
SCSe Carbon sulfide selenide 1.553 -0.005
OCS Carbonyl sulfide 1.560 0.000
CS2 Carbon disulfide 1.554 0.001
C3H7SH 1-Propanethiol 1.820 0.002
CH2CS Thioketene 1.554 0.003
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.004
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.006
CH3SCH3 Dimethyl sulfide 1.802 0.006
C4H6S Thiophene, 2,5-dihydro- 1.816 0.009
CH3SSCH3 Disulfide, dimethyl 1.810 0.010
C3H6S3 1,3,5-Trithiane 1.801 0.019
CS carbon monosulfide 1.535 0.024
C4H4S Thiophene 1.714 0.024
C5H6S Thiophene, 3-methyl- 1.714 0.025
HCS+ Thioformyl cation 1.478 0.027
CH3SOCH3 Dimethyl sulfoxide 1.799 0.117
C2H6O2S Dimethyl sulfone 1.777 0.189