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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

QCISD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3440 -0.0079 0.0000   -0.3440 -0.0058 0.0000
S2 -1.4982 0.0905 0.0000   1.5006 -0.0308 0.0000
C3 0.8322 1.4414 0.0000   -0.7742 -1.4734 0.0000
C4 0.8322 -0.7294 1.2545   -0.8606 0.6957 1.2545
C5 0.8322 -0.7294 -1.2545   -0.8606 0.6957 -1.2545
H6 -1.7238 -1.2314 0.0000   1.6735 1.2990 0.0000
H7 1.9240 1.4582 0.0000   -1.8645 -1.5336 0.0000
H8 0.4821 1.9737 -0.8852   -0.4032 -1.9914 -0.8852
H9 0.4821 1.9737 0.8852   -0.4032 -1.9914 0.8852
H10 1.9252 -0.7533 1.2672   -1.9537 0.6761 1.2672
H11 1.9252 -0.7533 -1.2672   -1.9537 0.6761 -1.2672
H12 0.4848 -0.2237 2.1549   -0.4933 0.2042 2.1549
H13 0.4715 -1.7588 1.2795   -0.5411 1.7386 1.2795
H14 0.4848 -0.2237 -2.1549   -0.4933 0.2042 -2.1549
H15 0.4715 -1.7588 -1.2795   -0.5411 1.7386 -1.2795
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8448 1.5293 1.5273 1.5273 2.4027 2.1555 2.1747 2.1747 2.1592 2.1592 2.1702 2.1724 2.1702 2.1724
S2 1.8448 2.6937 2.7707 2.7707 1.3410 3.6854 2.8726 2.8726 3.7467 3.7467 2.9453 2.9895 2.9453 2.9895
C3 1.5293 2.6937 2.5072 2.5072 3.6983 1.0919 1.0906 1.0906 2.7600 2.7600 2.7453 3.4653 2.7453 3.4653
C4 1.5273 2.7707 2.5072 2.5090 2.8912 2.7479 3.4652 2.7506 1.0933 2.7485 1.0895 1.0911 3.4641 2.7588
C5 1.5273 2.7707 2.5072 2.5090 2.8912 2.7479 2.7506 3.4652 2.7485 1.0933 3.4641 2.7588 1.0895 1.0911
H6 2.4027 1.3410 3.6983 2.8912 2.8912 4.5322 3.9903 3.9903 3.8923 3.8923 3.2461 2.5952 3.2461 2.5952
H7 2.1555 3.6854 1.0919 2.7479 2.7479 4.5322 1.7687 1.7687 2.5489 2.5489 3.0893 3.7545 3.0893 3.7545
H8 2.1747 2.8726 1.0906 3.4652 2.7506 3.9903 1.7687 1.7704 3.7620 3.1089 3.7511 4.3148 2.5379 3.7533
H9 2.1747 2.8726 1.0906 2.7506 3.4652 3.9903 1.7687 1.7704 3.1089 3.7620 2.5379 3.7533 3.7511 4.3148
H10 2.1592 3.7467 2.7600 1.0933 2.7485 3.8923 2.5489 3.7620 3.1089 2.5345 1.7729 1.7676 3.7505 3.1000
H11 2.1592 3.7467 2.7600 2.7485 1.0933 3.8923 2.5489 3.1089 3.7620 2.5345 3.7505 3.1000 1.7729 1.7676
H12 2.1702 2.9453 2.7453 1.0895 3.4641 3.2461 3.0893 3.7511 2.5379 1.7729 3.7505 1.7672 4.3098 3.7619
H13 2.1724 2.9895 3.4653 1.0911 2.7588 2.5952 3.7545 4.3148 3.7533 1.7676 3.1000 1.7672 3.7619 2.5591
H14 2.1702 2.9453 2.7453 3.4641 1.0895 3.2461 3.0893 2.5379 3.7511 3.7505 1.7729 4.3098 3.7619 1.7672
H15 2.1724 2.9895 3.4653 2.7588 1.0911 2.5952 3.7545 3.7533 4.3148 3.1000 1.7676 3.7619 2.5591 1.7672
Maximum atom distance is 4.5322Å 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 105.561 S2 C1 C4 110.147
S2 C1 C5 110.147 C3 C1 C4 110.219
C3 C1 C5 110.219 C4 C1 C5 110.443
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.628 C1 C3 H7 109.500
C1 C3 H8 111.104 C1 C3 H9 111.104
C1 C4 H10 109.849 C1 C4 H12 110.953
C1 C4 H13 111.032 C1 C5 H11 109.849
C1 C5 H14 110.953 C1 C5 H15 111.032
H7 C3 H8 108.267 H7 C3 H9 108.267
H8 C3 H9 108.509 H10 C4 H12 108.620
H10 C4 H13 108.031 H11 C5 H14 108.620
H11 C5 H15 108.031 H12 C4 H13 108.269
H14 C5 H15 108.269

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