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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/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2843 -0.2075 0.0954   2.2719 -0.3137 0.1009
H2 -2.3383 0.6261 -0.5994   2.3630 0.4782 -0.6374
H3 -3.1357 -0.8613 -0.0697   3.0896 -1.0162 -0.0311
H4 -2.3414 0.1788 1.1082   2.3528 0.1226 1.0916
C5 -0.9833 -0.9970 -0.1288   0.9329 -1.0494 -0.0778
H6 -1.0018 -1.4926 -1.0968   0.9224 -1.5959 -1.0182
H7 -0.8341 -1.7563 0.6364   0.7506 -1.7588 0.7271
C8 0.6519 0.5266 1.5864   -0.6176 0.6413 1.5576
H9 0.6885 -0.3685 2.1996   -0.6947 -0.2171 2.2177
H10 1.5777 1.0804 1.7027   -1.5147 1.2452 1.6465
H11 -0.1820 1.1541 1.8840   0.2474 1.2422 1.8195
S12 0.4995 0.0719 -0.1633   -0.4962 0.0874 -0.1657
O13 -0.0075 1.6069 -1.0457   0.0806 1.5468 -1.1298
O14 1.9161 -1.0623 -0.5132   -1.9681 -0.9930 -0.4513
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 S12 O13 O14
C1 1.0865 1.0860 1.0855 1.5383 2.1721 2.1896 3.3739 3.6457 4.3769 3.0778 2.8097 3.1270 4.3295
H2 1.0865 1.7688 1.7652 2.1661 2.5539 3.0766 3.7053 4.2409 4.5652 3.3310 2.9241 2.5679 4.5780
H3 1.0860 1.7688 1.7607 2.1575 2.4509 2.5684 4.3606 4.4740 5.3970 4.0747 3.7542 4.1025 5.0752
H4 1.0855 1.7652 1.7607 2.1811 3.0742 2.4978 3.0512 3.2666 4.0651 2.4932 3.1143 3.4822 4.7218
C5 1.5383 2.1661 2.1575 2.1811 1.0877 1.0882 2.8173 2.9345 3.7721 3.0530 1.8282 2.9280 2.9255
H6 2.1721 2.5539 2.4509 3.0742 1.0877 1.7612 3.7432 3.8713 4.5947 4.0697 2.3607 3.2555 3.0066
H7 2.1896 3.0766 2.5684 2.4978 1.0882 1.7612 2.8849 2.5861 3.8731 3.2330 2.4000 3.8502 3.0605
C8 3.3739 3.7053 4.3606 3.0512 2.8173 3.7432 2.8849 1.0857 1.0850 1.0853 1.8142 2.9206 2.9207
H9 3.6457 4.2409 4.4740 3.2666 2.9345 3.8713 2.5861 1.0857 1.7711 1.7820 2.4110 3.8625 3.0574
H10 4.3769 4.5652 5.3970 4.0651 3.7721 4.5947 3.8731 1.0850 1.7711 1.7705 2.3794 3.2162 3.1009
H11 3.0778 3.3310 4.0747 2.4932 3.0530 4.0697 3.2330 1.0853 1.7820 1.7705 2.4139 2.9697 3.8808
S12 2.8097 2.9241 3.7542 3.1143 1.8282 2.3607 2.4000 1.8142 2.4110 2.3794 2.4139 1.8418 1.8481
O13 3.1270 2.5679 4.1025 3.4822 2.9280 3.2555 3.8502 2.9206 3.8625 3.2162 2.9697 1.8418 3.3329
O14 4.3295 4.5780 5.0752 4.7218 2.9255 3.0066 3.0605 2.9207 3.0574 3.1009 3.8808 1.8481 3.3329
Maximum atom distance is 5.3970Å 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 112.872 C5 S12 C8 101.334
C5 S12 O13 105.848 C5 S12 O14 105.456
C8 S12 O13 106.039 C8 S12 O14 105.783
O13 S12 O14 129.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.437 C1 C5 H7 111.813
H2 C1 H3 109.010 H2 C1 H4 108.722
H2 C1 C5 110.034 H3 C1 H4 108.353
H3 C1 C5 109.383 H4 C1 C5 111.291
H6 C5 H7 108.073 H6 C5 S12 105.270
H7 C5 S12 108.060 H9 C8 H10 109.360
H9 C8 H11 110.343 H9 C8 S12 109.934
H10 C8 H11 109.335 H10 C8 S12 107.645
H11 C8 S12 110.174

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