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18 10 26 16 45

B1B95/cc-pVTZ for rCS

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


Differences greater than 0.035 are in the 0.035 bin. Differences less than -0.025 are in the -0.025 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 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
-0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CHSHCH3 2-Propanethiol-0.022
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.006

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 -0.022
CH3SSH Hydrogen methyl disulfide 1.823 -0.016
C3H6S Thietane 1.847 -0.015
C2H4S Thiirane 1.815 -0.011
H2CS Thioformaldehyde 1.611 -0.010
CH3SH Methanethiol 1.818 -0.008
HCS+ Thioformyl cation 1.478 -0.008
C4H4S Thiophene 1.714 -0.006
SCSe Carbon sulfide selenide 1.553 -0.006
C5H6S Thiophene, 3-methyl- 1.714 -0.004
CS carbon monosulfide 1.535 -0.004
CS2 Carbon disulfide 1.554 -0.004
C5H10S 2H-Thiopyran, tetrahydro- 1.811 -0.003
CH3SCH3 Dimethyl sulfide 1.802 -0.003
CH3CSNH2 Ethanethioamide 1.647 -0.002
CH3SSCH3 Disulfide, dimethyl 1.810 -0.001
CH2CS Thioketene 1.554 -0.001
OCS Carbonyl sulfide 1.560 -0.001
HNCS Isothiocyanic acid 1.567 -0.001
CH3CHS Thioacetaldehyde 1.610 -0.000
C3H7SH 1-Propanethiol 1.820 0.000
C3H6S3 1,3,5-Trithiane 1.801 0.001
C2H6O2S Dimethyl sulfone 1.777 0.002
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.002
C4H6S Thiophene, 2,5-dihydro- 1.816 0.005
CHSNH2 thioformamide 1.626 0.006
CH3SOCH3 Dimethyl sulfoxide 1.799 0.006