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18 10 26 16 45

BLYP/6-31G 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 12
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
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 HCS+ Thioformyl cation0.060
Most positive difference C2H6O2S Dimethyl sulfone0.169

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCS+ Thioformyl cation 1.478 0.060
SCSe Carbon sulfide selenide 1.553 0.061
CS2 Carbon disulfide 1.554 0.061
OCS Carbonyl sulfide 1.560 0.067
H2CS Thioformaldehyde 1.611 0.068
CH2CS Thioketene 1.554 0.073
HNCS Isothiocyanic acid 1.567 0.075
CH3CSNH2 Ethanethioamide 1.647 0.081
CH3CHS Thioacetaldehyde 1.610 0.081
CHSNH2 thioformamide 1.626 0.083
CS carbon monosulfide 1.535 0.084
CH3SSH Hydrogen methyl disulfide 1.823 0.098
CH3SH Methanethiol 1.818 0.105
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.108
CH3SCH3 Dimethyl sulfide 1.802 0.110
C4H4S Thiophene 1.714 0.110
C5H6S Thiophene, 3-methyl- 1.714 0.110
CH3CHSHCH3 2-Propanethiol 1.849 0.111
C3H6S3 1,3,5-Trithiane 1.801 0.112
CH3SSCH3 Disulfide, dimethyl 1.810 0.112
C3H6S Thietane 1.847 0.118
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.119
C3H7SH 1-Propanethiol 1.820 0.123
C4H6S Thiophene, 2,5-dihydro- 1.816 0.125
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.126
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.128
C2H4S Thiirane 1.815 0.142
CH3SOCH3 Dimethyl sulfoxide 1.799 0.163
C2H6O2S Dimethyl sulfone 1.777 0.169