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Geometry for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-) 1A C1

1910171554
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0989 0.3733 0.2892   -2.1155 0.2973 0.2543
S2 0.7676 -0.7208 -0.3140   -0.7347 -0.7580 -0.3049
C3 -0.7293 0.1285 0.3707   0.7189 0.1664 0.3761
C4 -0.9702 1.5021 -0.2620   0.9140 1.5322 -0.2882
C5 -1.9177 -0.8158 0.1553   1.9459 -0.7355 0.1990
H6 3.0507 -0.1028 0.0055   -3.0441 -0.2228 -0.0288
H7 2.0596 1.3738 -0.1718   -2.1094 1.2869 -0.2314
H8 2.0706 0.4701 1.3879   -2.1053 0.4224 1.3504
H9 -0.5550 0.2461 1.4574   0.5258 0.3039 1.4574
H10 -0.1170 2.1844 -0.1103   0.0329 2.1839 -0.1641
H11 -1.7552 -1.7892 0.6465   1.8152 -1.7020 0.7128
H12 -1.1420 1.4049 -1.3477   1.1036 1.4150 -1.3689
H13 -1.8604 1.9785 0.1892   1.7789 2.0545 0.1615
H14 -2.8372 -0.3665 0.5698   2.8417 -0.2401 0.6131
H15 -2.0866 -0.9961 -0.9211   2.1358 -0.9356 -0.8702
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8257 2.8400 3.3162 4.1910 1.1014 1.1023 1.1033 2.9024 2.8896 4.4337 3.7745 4.2735 4.9991 4.5671
S2 1.8257 1.8523 2.8220 2.7277 2.3866 2.4651 2.4520 2.4129 3.0437 2.9032 3.0387 3.8008 3.7285 2.9310
C3 2.8400 1.8523 1.5314 1.5331 3.8046 3.1022 2.9985 1.1069 2.1983 2.1923 2.1800 2.1760 2.1743 2.1853
C4 3.3162 2.8220 1.5314 2.5387 4.3376 3.0338 3.6102 2.1695 1.1029 3.5035 1.1034 1.1059 2.7694 2.8146
C5 4.1910 2.7277 1.5331 2.5387 5.0215 4.5520 4.3679 2.1634 3.5091 1.1024 2.7915 2.7952 1.1042 1.1043
H6 1.1014 2.3866 3.8046 4.3376 5.0215 1.7872 1.7888 3.9026 3.9088 5.1333 4.6564 5.3371 5.9207 5.2960
H7 1.1023 2.4651 3.1022 3.0338 4.5520 1.7872 1.8027 3.2806 2.3235 5.0227 3.4108 3.9828 5.2495 4.8342
H8 1.1033 2.4520 2.9985 3.6102 4.3679 1.7888 1.8027 2.6360 3.1573 4.5045 4.3217 4.3778 5.0453 4.9762
H9 2.9024 2.4129 1.1069 2.1695 2.1634 3.9026 3.2806 2.6360 2.5310 2.4982 3.0913 2.5128 2.5243 3.0897
H10 2.8896 3.0437 2.1983 1.1029 3.5091 3.9088 2.3235 3.1573 2.5310 4.3641 1.7858 1.7808 3.7906 3.8278
H11 4.4337 2.9032 2.1923 3.5035 1.1024 5.1333 5.0227 4.5045 2.4982 4.3641 3.8151 3.7969 1.7891 1.7878
H12 3.7745 3.0387 2.1800 1.1034 2.7915 4.6564 3.4108 4.3217 3.0913 1.7858 3.8151 1.7908 3.1126 2.6152
H13 4.2735 3.8008 2.1760 1.1059 2.7952 5.3371 3.9828 4.3778 2.5128 1.7808 3.7969 1.7908 2.5687 3.1832
H14 4.9991 3.7285 2.1743 2.7694 1.1042 5.9207 5.2495 5.0453 2.5243 3.7906 1.7891 3.1126 2.5687 1.7839
H15 4.5671 2.9310 2.1853 2.8146 1.1043 5.2960 4.8342 4.9762 3.0897 3.8278 1.7878 2.6152 3.1832 1.7839
Maximum atom distance is 5.9207Å between atoms H6 and H14.
picture of Propane, 2-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 C3 101.092 S2 C3 C4 112.682
S2 C3 C5 106.981 C4 C3 C5 111.874
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 106.616 S2 C1 H7 112.318
S2 C1 H8 111.276 S2 C3 H9 106.517
C3 C4 H10 112.108 C3 C4 H12 110.609
C3 C4 H13 110.146 C3 C5 H11 111.532
C3 C5 H14 110.002 C3 C5 H15 110.861
C4 C3 H9 109.581 C5 C3 H9 108.997
H6 C1 H7 108.386 H6 C1 H8 108.459
H7 C1 H8 109.632 H10 C4 H12 108.078
H10 C4 H13 107.461 H11 C5 H14 108.350
H11 C5 H15 108.223 H12 C4 H13 108.303
H14 C5 H15 107.755

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