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Geometry for C4H10OS (Diethyl sulfoxide) 1A C1

1910171554
InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3 INChIKey=CCAFPWNGIUBUSD-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.8188 -1.1701 0.5336   1.8829 -1.0637 0.5340
H2 -2.6318 -1.8576 0.2832   2.7335 -1.7043 0.2840
H3 -1.2518 -1.5925 1.3689   1.3416 -1.5161 1.3707
H4 -2.2352 -0.2055 0.8477   2.2440 -0.0763 0.8459
C5 2.3904 -0.6594 -0.0611   -2.3490 -0.7945 -0.0576
H6 2.8064 -0.0326 -0.8572   -2.8007 -0.1938 -0.8545
H7 3.2002 -0.9200 0.6283   -3.1422 -1.0994 0.6331
H8 2.0204 -1.5869 -0.5101   -1.9273 -1.7003 -0.5052
C9 1.2747 0.0851 0.6935   -1.2769 0.0138 0.6945
H10 1.6629 0.9917 1.1701   -1.7157 0.8977 1.1699
H11 0.8113 -0.5336 1.4674   -0.7783 -0.5762 1.4692
C12 -0.9170 -0.9187 -0.6851   0.9672 -0.8663 -0.6843
H13 -0.1790 -1.7064 -0.8581   0.2750 -1.6950 -0.8551
S14 -0.0297 0.7102 -0.4639   -0.0112 0.7099 -0.4653
O15 -0.9732 1.6066 0.3237   0.8805 1.6600 0.3198
H16 -1.5184 -0.7946 -1.5917   1.5598 -0.7099 -1.5917
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 H13 S14 O15 H16
C1 1.0937 1.0944 1.0966 4.2816 4.9620 5.0262 4.0004 3.3424 4.1475 2.8626 1.5368 2.2167 2.7806 2.9102 2.1790
H2 1.0937 1.7758 1.7904 5.1746 5.8485 5.9170 4.7271 4.3822 5.2297 3.8743 2.1817 2.7096 3.7313 3.8410 2.4258
H3 1.0944 1.7758 1.7784 4.0226 4.8845 4.5631 3.7734 3.1072 3.9005 2.3211 2.1875 2.4746 3.1868 3.3771 3.0778
H4 1.0966 1.7904 1.7784 4.7358 5.3249 5.4866 4.6758 3.5254 4.0906 3.1262 2.1437 3.0644 2.7246 2.2695 2.6098
C5 4.2816 5.1746 4.0226 4.7358 1.0953 1.0950 1.0949 1.5390 2.1844 2.2014 3.3757 2.8866 2.8098 4.0739 4.1999
H6 4.9620 5.8485 4.8845 5.3249 1.0953 1.7746 1.7760 2.1827 2.5430 3.1041 3.8312 3.4225 2.9580 4.2857 4.4524
H7 5.0262 5.9170 4.5631 5.4866 1.0950 1.7746 1.7699 2.1730 2.5123 2.5614 4.3216 3.7745 3.7793 4.8882 5.2162
H8 4.0004 4.7271 3.7734 4.6758 1.0949 1.7760 1.7699 2.1910 3.0985 2.5461 3.0176 2.2300 3.0793 4.4560 3.7843
C9 3.3424 4.3822 3.1072 3.5254 1.5390 2.1827 2.1730 2.1910 1.0953 1.0940 2.7770 2.7803 1.8525 2.7395 3.7145
H10 4.1475 5.2297 3.9005 4.0906 2.1844 2.5430 2.5123 3.0985 1.0953 1.7722 3.7077 3.8452 2.3695 2.8362 4.5759
H11 2.8626 3.8743 2.3211 3.1262 2.2014 3.1041 2.5614 2.5461 1.0940 1.7722 2.7872 2.7864 2.4464 3.0122 3.8540
C12 1.5368 2.1817 2.1875 2.1437 3.3757 3.8312 4.3216 3.0176 2.7770 3.7077 2.7872 1.0932 1.8680 2.7199 1.0950
H13 2.2167 2.7096 2.4746 3.0644 2.8866 3.4225 3.7745 2.2300 2.7803 3.8452 2.7864 1.0932 2.4530 3.6060 1.7786
S14 2.7806 3.7313 3.1868 2.7246 2.8098 2.9580 3.7793 3.0793 1.8525 2.3695 2.4464 1.8680 2.4530 1.5212 2.3984
O15 2.9102 3.8410 3.3771 2.2695 4.0739 4.2857 4.8882 4.4560 2.7395 2.8362 3.0122 2.7199 3.6060 1.5212 3.1195
H16 2.1790 2.4258 3.0778 2.6098 4.1999 4.4524 5.2162 3.7843 3.7145 4.5759 3.8540 1.0950 1.7786 2.3984 3.1195
Maximum atom distance is 5.9170Å between atoms H2 and H7.
picture of Diethyl sulfoxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C12 S14 109.122 C5 C9 S14 111.551
C9 S14 C12 96.558 C9 S14 O15 108.184
C12 S14 O15 106.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C12 H13 113.817 C1 C12 H16 110.659
H2 C1 H3 108.497 H2 C1 H4 109.651
H2 C1 C12 110.944 H3 C1 H4 108.523
H3 C1 C12 111.369 H4 C1 C12 107.817
C5 C9 H10 110.909 C5 C9 H11 112.357
H6 C5 H7 108.232 H6 C5 H8 108.366
H6 C5 C9 110.782 H7 C5 H8 107.847
H7 C5 C9 110.033 H8 C5 C9 111.470
H10 C9 H11 108.086 H10 C9 S14 104.014
H11 C9 S14 109.545 H13 C12 S14 109.047
H13 C12 H16 108.745 S14 C12 H16 105.075

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