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Geometry for C3H6S3 (Carbonotrithioic acid, dimethyl ester) 1A1 C1

1910171554
InChI=1S/C3H6S3/c1-5-3(4)6-2/h1-2H3 INChIKey=IQWMXKTYXNMSLC-UHFFFAOYSA-N

wB97X-D/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0470 0.0027   0.0000 -0.0470 -0.0027
S2 0.0000 1.6861 0.0001   0.0000 -1.6861 -0.0003
S3 1.4299 -0.9838 0.0004   1.4299 0.9838 -0.0002
S4 -1.4299 -0.9838 0.0003   -1.4299 0.9838 -0.0002
C5 2.8233 0.1650 -0.0015   2.8233 -0.1650 0.0015
C6 -2.8233 0.1650 -0.0014   -2.8233 -0.1650 0.0014
H7 2.8057 0.7895 0.8900   2.8057 -0.7894 -0.8901
H8 -2.8057 0.7894 0.8902   -2.8057 -0.7893 -0.8903
H9 3.7182 -0.4592 -0.0031   3.7182 0.4592 0.0032
H10 2.8029 0.7901 -0.8926   2.8029 -0.7902 0.8925
H11 -2.8029 0.7901 -0.8925   -2.8029 -0.7902 0.8923
H12 -3.7182 -0.4592 -0.0031   -3.7182 0.4592 0.0031
Atom - Atom Distances (Å)
  C1 S2 S3 S4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.6390 1.7627 1.7627 2.8258 2.8258 3.0349 3.0349 3.7525 3.0347 3.0347 3.7525
S2 1.6390 3.0286 3.0286 3.2070 3.2070 3.0770 3.0770 4.2927 3.0750 3.0750 4.2927
S3 1.7627 3.0286 2.8598 1.8059 4.4057 2.4143 4.6772 2.3476 2.4143 4.6755 5.1748
S4 1.7627 3.0286 2.8598 4.4057 1.8059 4.6772 2.4143 5.1748 4.6755 2.4143 2.3476
C5 2.8258 3.2070 1.8059 4.4057 5.6467 1.0886 5.7333 1.0911 1.0886 5.7305 6.5713
C6 2.8258 3.2070 4.4057 1.8059 5.6467 5.7333 1.0886 6.5713 5.7305 1.0886 1.0911
H7 3.0349 3.0770 2.4143 4.6772 1.0886 5.7333 5.6114 1.7860 1.7826 5.8851 6.7021
H8 3.0349 3.0770 4.6772 2.4143 5.7333 1.0886 5.6114 6.7021 5.8851 1.7826 1.7860
H9 3.7525 4.2927 2.3476 5.1748 1.0911 6.5713 1.7860 6.7021 1.7860 6.6990 7.4364
H10 3.0347 3.0750 2.4143 4.6755 1.0886 5.7305 1.7826 5.8851 1.7860 5.6058 6.6990
H11 3.0347 3.0750 4.6755 2.4143 5.7305 1.0886 5.8851 1.7826 6.6990 5.6058 1.7860
H12 3.7525 4.2927 5.1748 2.3476 6.5713 1.0911 6.7021 1.7860 7.4364 6.6990 1.7860
Maximum atom distance is 7.4364Å between atoms H9 and H12.
picture of Carbonotrithioic acid, dimethyl ester
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S3 C5 104.710 C1 S4 C6 104.710
S2 C1 S3 125.787 S2 C1 S4 125.787
S3 C1 S4 108.426
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C5 H7 110.583 S3 C5 H9 105.598
S3 C5 H10 110.583 S4 C6 H8 110.583
S4 C6 H11 110.583 S4 C6 H12 105.598
H7 C5 H9 110.041 H7 C5 H10 109.918
H8 C6 H11 109.918 H8 C6 H12 110.041
H9 C5 H10 110.041 H11 C6 H12 110.041

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.