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18 10 26 16 45

MP2/LANL2DZ 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 16
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart 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
-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 OCS Carbonyl sulfide0.061
Most positive difference C2H4S Thiirane0.128

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
OCS Carbonyl sulfide 1.560 0.061
CS2 Carbon disulfide 1.554 0.062
CH3CSNH2 Ethanethioamide 1.647 0.063
SCSe Carbon sulfide selenide 1.553 0.066
CH3CHSHCH3 2-Propanethiol 1.849 0.068
CH2CS Thioketene 1.554 0.068
HCS+ Thioformyl cation 1.478 0.071
CHSNH2 thioformamide 1.626 0.073
H2CS Thioformaldehyde 1.611 0.073
HNCS Isothiocyanic acid 1.567 0.073
CH3CHS Thioacetaldehyde 1.610 0.076
CH3SSH Hydrogen methyl disulfide 1.823 0.080
CH3SH Methanethiol 1.818 0.083
CH3SCH3 Dimethyl sulfide 1.802 0.093
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.093
CH3SSCH3 Disulfide, dimethyl 1.810 0.093
C3H7SH 1-Propanethiol 1.820 0.094
C3H6S3 1,3,5-Trithiane 1.801 0.095
C4H4S Thiophene 1.714 0.095
CH3SOCH3 Dimethyl sulfoxide 1.799 0.095
C5H6S Thiophene, 3-methyl- 1.714 0.097
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.097
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.098
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.100
CH3S thiomethoxy 1.791 0.102
C3H6S Thietane 1.847 0.103
C2H6O2S Dimethyl sulfone 1.777 0.104
C4H6S Thiophene, 2,5-dihydro- 1.816 0.106
C2H4S Thiirane 1.815 0.128