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Geometry for C3H8O2S ((Methylsulfonyl)ethane) 1A C1

1910171554
InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3 INChIKey=YBJCDTIWNDBNTM-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2747 0.2015 0.0593   2.2818 0.1012 0.0434
H2 2.2733 0.0119 1.1221   2.2764 -0.0263 1.1155
H3 3.2082 -0.1582 -0.3534   3.1962 -0.3237 -0.3494
H4 2.2392 1.2712 -0.0997   2.2939 1.1604 -0.1772
C5 1.1167 -0.5148 -0.6192   1.0896 -0.5998 -0.5903
H6 1.1908 -1.5883 -0.5040   1.1156 -1.6672 -0.4131
H7 1.0443 -0.3003 -1.6763   1.0222 -0.4439 -1.6579
C8 -0.8325 1.5392 -0.3154   -0.7635 1.5546 -0.4027
H9 -0.8383 1.6625 -1.3871   -0.7685 1.6157 -1.4797
H10 -1.8139 1.7397 0.0886   -1.7331 1.8224 -0.0093
H11 -0.1009 2.1725 0.1585   -0.0020 2.1804 0.0324
S12 -0.4859 -0.1516 0.0671   -0.4920 -0.1253 0.0767
O13 -0.4085 -0.2672 1.4898   -0.4135 -0.1617 1.5036
O14 -1.4392 -0.9505 -0.6361   -1.4835 -0.9195 -0.5773
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 S12 O13 O14
C1 1.0796 1.0822 1.0820 1.5213 2.1670 2.1859 3.4037 3.7306 4.3685 3.0885 2.7831 3.0766 3.9502
H2 1.0796 1.7551 1.7549 2.1557 2.5252 3.0723 3.7477 4.3247 4.5562 3.3517 2.9585 2.7212 4.2190
H3 1.0822 1.7551 1.7454 2.1382 2.4775 2.5402 4.3830 4.5561 5.3869 4.0798 3.7180 4.0608 4.7229
H4 1.0820 1.7549 1.7454 2.1724 3.0724 2.5265 3.0910 3.3588 4.0845 2.5210 3.0787 3.4501 4.3306
C5 1.5213 2.1557 2.1382 2.1724 1.0823 1.0811 2.8479 3.0252 3.7646 3.0511 1.7808 2.6145 2.5929
H6 2.1670 2.5252 2.4775 3.0724 1.0823 1.7478 3.7298 3.9325 4.5228 4.0314 2.2807 2.8773 2.7095
H7 2.1859 3.0723 2.5402 2.5265 1.0811 1.7478 2.9594 2.7350 3.9301 3.2853 2.3244 3.4837 2.7699
C8 3.4037 3.7477 4.3830 3.0910 2.8479 3.7298 2.9594 1.0788 1.0800 1.0775 1.7679 2.5888 2.5826
H9 3.7306 4.3247 4.5561 3.3588 3.0252 3.9325 2.7350 1.0788 1.7707 1.7869 2.3516 3.4907 2.7844
H10 4.3685 4.5562 5.3869 4.0845 3.7646 4.5228 3.9301 1.0800 1.7707 1.7682 2.3111 2.8225 2.8112
H11 3.0885 3.3517 4.0798 2.5210 3.0511 4.0314 3.2853 1.0775 1.7869 1.7682 2.3576 2.7963 3.4894
S12 2.7831 2.9585 3.7180 3.0787 1.7808 2.2807 2.3244 1.7679 2.3516 2.3111 2.3576 1.4295 1.4288
O13 3.0766 2.7212 4.0608 3.4501 2.6145 2.8773 3.4837 2.5888 3.4907 2.8225 2.7963 1.4295 2.4595
O14 3.9502 4.2190 4.7229 4.3306 2.5929 2.7095 2.7699 2.5826 2.7844 2.8112 3.4894 1.4288 2.4595
Maximum atom distance is 5.3869Å between atoms H3 and H10.
picture of (Methylsulfonyl)ethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 S12 114.655 C5 S12 C8 106.744
C5 S12 O13 108.561 C5 S12 O14 107.262
C8 S12 O13 107.655 C8 S12 O14 107.304
O13 S12 O14 118.737
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.559 C1 C5 H7 113.184
H2 C1 H3 108.555 H2 C1 H4 108.554
H2 C1 C5 110.814 H3 C1 H4 107.512
H3 C1 C5 109.270 H4 C1 C5 112.021
H6 C5 H7 107.784 H6 C5 S12 102.878
H7 C5 S12 106.027 H9 C8 H10 110.216
H9 C8 H11 111.931 H9 C8 S12 108.982
H10 C8 H11 110.077 H10 C8 S12 105.948
H11 C8 S12 109.502

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