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Geometry for C(CH3)3SH (2-Propanethiol, 2-methyl-) 1A' CS

1910171554
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 INChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N

MP2/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3744 -0.0041 0.0000   -0.3742 -0.0119 0.0000
S2 -1.5536 0.0870 0.0000   1.5559 -0.0205 0.0000
C3 0.8605 1.4771 0.0000   -0.7965 -1.5126 0.0000
C4 0.8605 -0.7430 1.2827   -0.8914 0.7056 1.2827
C5 0.8605 -0.7430 -1.2827   -0.8914 0.7056 -1.2827
H6 -1.7609 -1.2728 0.0000   1.7049 1.3469 0.0000
H7 1.9667 1.4950 0.0000   -1.9010 -1.5777 0.0000
H8 0.5000 2.0122 -0.8971   -0.4135 -2.0317 -0.8971
H9 0.5000 2.0122 0.8971   -0.4135 -2.0317 0.8971
H10 1.9677 -0.7641 1.3024   -1.9985 0.6793 1.3024
H11 1.9677 -0.7641 -1.3024   -1.9985 0.6793 -1.3024
H12 0.4977 -0.2295 2.1903   -0.5071 0.2080 2.1903
H13 0.4935 -1.7864 1.3034   -0.5694 1.7637 1.3034
H14 0.4977 -0.2295 -2.1903   -0.5071 0.2080 -2.1903
H15 0.4935 -1.7864 -1.3034   -0.5694 1.7637 -1.3034
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.9302 1.5589 1.5581 1.5581 2.4838 2.1870 2.2104 2.2104 2.1937 2.1937 2.2053 2.2113 2.2053 2.2113
S2 1.9302 2.7857 2.8569 2.8569 1.3755 3.7915 2.9544 2.9544 3.8497 3.8497 3.0176 3.0658 3.0176 3.0658
C3 1.5589 2.7857 2.5641 2.5641 3.7992 1.1064 1.1050 1.1050 2.8188 2.8188 2.8003 3.5333 2.8003 3.5333
C4 1.5581 2.8569 2.5641 2.5654 2.9661 2.8068 3.5317 2.8053 1.1076 2.8123 1.1041 1.1062 3.5294 2.8127
C5 1.5581 2.8569 2.5641 2.5654 2.9661 2.8068 2.8053 3.5317 2.8123 1.1076 3.5294 2.8127 1.1041 1.1062
H6 2.4838 1.3755 3.7992 2.9661 2.9661 4.6429 4.0875 4.0875 3.9821 3.9821 3.3147 2.6542 3.3147 2.6542
H7 2.1870 3.7915 1.1064 2.8068 2.8068 4.6429 1.7954 1.7954 2.6077 2.6077 3.1511 3.8259 3.1511 3.8259
H8 2.2104 2.9544 1.1050 3.5317 2.8053 4.0875 1.7954 1.7942 3.8340 3.1664 3.8154 4.3900 2.5880 3.8203
H9 2.2104 2.9544 1.1050 2.8053 3.5317 4.0875 1.7954 1.7942 3.1664 3.8340 2.5880 3.8203 3.8154 4.3900
H10 2.1937 3.8497 2.8188 1.1076 2.8123 3.9821 2.6077 3.8340 3.1664 2.6048 1.7986 1.7940 3.8270 3.1637
H11 2.1937 3.8497 2.8188 2.8123 1.1076 3.9821 2.6077 3.1664 3.8340 2.6048 3.8270 3.1637 1.7986 1.7940
H12 2.2053 3.0176 2.8003 1.1041 3.5294 3.3147 3.1511 3.8154 2.5880 1.7986 3.8270 1.7918 4.3806 3.8249
H13 2.2113 3.0658 3.5333 1.1062 2.8127 2.6542 3.8259 4.3900 3.8203 1.7940 3.1637 1.7918 3.8249 2.6068
H14 2.2053 3.0176 2.8003 3.5294 1.1041 3.3147 3.1511 2.5880 3.8154 3.8270 1.7986 4.3806 3.8249 1.7918
H15 2.2113 3.0658 3.5333 2.8127 1.1062 2.6542 3.8259 3.8203 4.3900 3.1637 1.7940 3.8249 2.6068 1.7918
Maximum atom distance is 4.6429Å between atoms H6 and H7.
picture of 2-Propanethiol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 105.462 S2 C1 C4 109.511
S2 C1 C5 109.511 C3 C1 C4 110.694
C3 C1 C5 110.694 C4 C1 C5 110.824
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.962 C1 C3 H7 109.093
C1 C3 H8 111.000 C1 C3 H9 111.000
C1 C4 H10 109.605 C1 C4 H12 110.713
C1 C4 H13 111.056 C1 C5 H11 109.605
C1 C5 H14 110.713 C1 C5 H15 111.056
H7 C3 H8 108.564 H7 C3 H9 108.564
H8 C3 H9 108.555 H10 C4 H12 108.821
H10 C4 H13 108.261 H11 C5 H14 108.821
H11 C5 H15 108.261 H12 C4 H13 108.318
H14 C5 H15 108.318

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