return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B3LYPultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0935 0.3726 0.2738   -2.1097 0.2998 0.2362
S2 0.7628 -0.7245 -0.2988   -0.7307 -0.7608 -0.2888
C3 -0.7263 0.1240 0.3668   0.7159 0.1614 0.3727
C4 -0.9546 1.5010 -0.2545   0.9008 1.5289 -0.2830
C5 -1.9206 -0.8033 0.1417   1.9474 -0.7254 0.1887
H6 3.0301 -0.1014 -0.0124   -3.0236 -0.2171 -0.0491
H7 2.0446 1.3546 -0.1929   -2.0913 1.2701 -0.2566
H8 2.0735 0.4772 1.3582   -2.1089 0.4341 1.3175
H9 -0.5644 0.2356 1.4412   0.5347 0.2955 1.4414
H10 -0.1076 2.1669 -0.0921   0.0270 2.1662 -0.1499
H11 -1.7743 -1.7668 0.6287   1.8307 -1.6804 0.6999
H12 -1.1170 1.4149 -1.3293   1.0814 1.4202 -1.3529
H13 -1.8348 1.9720 0.1899   1.7562 2.0449 0.1598
H14 -2.8258 -0.3473 0.5457   2.8289 -0.2246 0.5918
H15 -2.0812 -0.9800 -0.9232   2.1294 -0.9244 -0.8688
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8171 2.8323 3.2929 4.1849 1.0881 1.0884 1.0896 2.9061 2.8632 4.4342 3.7368 4.2422 4.9791 4.5486
S2 1.8171 1.8386 2.8114 2.7205 2.3686 2.4447 2.4305 2.3897 3.0266 2.8955 3.0287 3.7760 3.7059 2.9229
C3 2.8323 1.8386 1.5278 1.5287 3.7822 3.0831 2.9910 1.0922 2.1833 2.1776 2.1670 2.1622 2.1591 2.1722
C4 3.2929 2.8114 1.5278 2.5298 4.3016 3.0034 3.5802 2.1514 1.0896 3.4828 1.0904 1.0928 2.7492 2.8056
C5 4.1849 2.7205 1.5287 2.5298 5.0026 4.5268 4.3672 2.1465 3.4877 1.0894 2.7803 2.7771 1.0911 1.0913
H6 1.0881 2.3686 3.7822 4.3016 5.0026 1.7675 1.7687 3.8918 3.8725 5.1250 4.6078 5.2922 5.8875 5.2655
H7 1.0884 2.4447 3.0831 3.0034 4.5268 1.7675 1.7824 3.2755 2.3025 5.0002 3.3602 3.9468 5.2118 4.7964
H8 1.0896 2.4305 2.9910 3.5802 4.3672 1.7687 1.7824 2.6502 3.1170 4.5136 4.2757 4.3444 5.0341 4.9587
H9 2.9061 2.3897 1.0922 2.1514 2.1465 3.8918 3.2755 2.6502 2.5079 2.4766 3.0613 2.4889 2.5011 3.0608
H10 2.8632 3.0266 2.1833 1.0896 3.4877 3.8725 2.3025 3.1170 2.5079 4.3326 1.7650 1.7610 3.7573 3.8064
H11 4.4342 2.8955 2.1776 3.4828 1.0894 5.1250 5.0002 4.5136 2.4766 4.3326 3.7932 3.7649 1.7684 1.7668
H12 3.7368 3.0287 2.1670 1.0904 2.7803 4.6078 3.3602 4.2757 3.0613 1.7650 3.7932 1.7703 3.0888 2.6134
H13 4.2422 3.7760 2.1622 1.0928 2.7771 5.2922 3.9468 4.3444 2.4889 1.7610 3.7649 1.7703 2.5472 3.1645
H14 4.9791 3.7059 2.1591 2.7492 1.0911 5.8875 5.2118 5.0341 2.5011 3.7573 1.7684 3.0888 2.5472 1.7641
H15 4.5486 2.9229 2.1722 2.8056 1.0913 5.2655 4.7964 4.9587 3.0608 3.8064 1.7668 2.6134 3.1645 1.7641
Maximum atom distance is 5.8875Å 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 101.560 S2 C3 C4 112.935
S2 C3 C5 107.429 C4 C3 C5 111.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 106.523 S2 C1 H7 112.130
S2 C1 H8 110.985 S2 C3 H9 106.447
C3 C4 H10 111.967 C3 C4 H12 110.606
C3 C4 H13 110.087 C3 C5 H11 111.449
C3 C5 H14 109.882 C3 C5 H15 110.905
C4 C3 H9 109.274 C5 C3 H9 108.826
H6 C1 H7 108.600 H6 C1 H8 108.626
H7 C1 H8 109.840 H10 C4 H12 108.117
H10 C4 H13 107.584 H11 C5 H14 108.392
H11 C5 H15 108.228 H12 C4 H13 108.355
H14 C5 H15 107.875

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