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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

MP2/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3422 -0.0089 0.0000   -0.3422 -0.0074 0.0000
S2 -1.4878 0.0941 0.0000   1.4906 -0.0232 0.0000
C3 0.8258 1.4401 0.0000   -0.7563 -1.4777 0.0000
C4 0.8258 -0.7312 1.2556   -0.8596 0.6911 1.2556
C5 0.8258 -0.7312 -1.2556   -0.8596 0.6911 -1.2556
H6 -1.6912 -1.2364 0.0000   1.6305 1.3154 0.0000
H7 1.9200 1.4559 0.0000   -1.8486 -1.5456 0.0000
H8 0.4737 1.9728 -0.8876   -0.3793 -1.9931 -0.8876
H9 0.4737 1.9728 0.8876   -0.3793 -1.9931 0.8876
H10 1.9213 -0.7566 1.2723   -1.9551 0.6643 1.2723
H11 1.9213 -0.7566 -1.2723   -1.9551 0.6643 -1.2723
H12 0.4729 -0.2224 2.1555   -0.4829 0.1997 2.1555
H13 0.4617 -1.7625 1.2808   -0.5450 1.7386 1.2808
H14 0.4729 -0.2224 -2.1555   -0.4829 0.1997 -2.1555
H15 0.4617 -1.7625 -1.2808   -0.5450 1.7386 -1.2808
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8329 1.5276 1.5271 1.5271 2.3752 2.1530 2.1754 2.1754 2.1614 2.1614 2.1700 2.1748 2.1700 2.1748
S2 1.8329 2.6766 2.7587 2.7587 1.3459 3.6699 2.8575 2.8575 3.7369 3.7369 2.9310 2.9813 2.9310 2.9813
C3 1.5276 2.6766 2.5081 2.5081 3.6741 1.0944 1.0935 1.0935 2.7649 2.7649 2.7450 3.4684 2.7450 3.4684
C4 1.5271 2.7587 2.5081 2.5111 2.8578 2.7490 3.4683 2.7515 1.0959 2.7552 1.0924 1.0940 3.4668 2.7622
C5 1.5271 2.7587 2.5081 2.5111 2.8578 2.7490 2.7515 3.4683 2.7552 1.0959 3.4668 2.7622 1.0924 1.0940
H6 2.3752 1.3459 3.6741 2.8578 2.8578 4.5044 3.9716 3.9716 3.8600 3.8600 3.2184 2.5598 3.2184 2.5598
H7 2.1530 3.6699 1.0944 2.7490 2.7490 4.5044 1.7740 1.7740 2.5522 2.5522 3.0915 3.7584 3.0915 3.7584
H8 2.1754 2.8575 1.0935 3.4683 2.7515 3.9716 1.7740 1.7753 3.7697 3.1134 3.7523 4.3192 2.5351 3.7560
H9 2.1754 2.8575 1.0935 2.7515 3.4683 3.9716 1.7740 1.7753 3.1134 3.7697 2.5351 3.7560 3.7523 4.3192
H10 2.1614 3.7369 2.7649 1.0959 2.7552 3.8600 2.5522 3.7697 3.1134 2.5447 1.7786 1.7727 3.7595 3.1082
H11 2.1614 3.7369 2.7649 2.7552 1.0959 3.8600 2.5522 3.1134 3.7697 2.5447 3.7595 3.1082 1.7786 1.7727
H12 2.1700 2.9310 2.7450 1.0924 3.4668 3.2184 3.0915 3.7523 2.5351 1.7786 3.7595 1.7712 4.3111 3.7657
H13 2.1748 2.9813 3.4684 1.0940 2.7622 2.5598 3.7584 4.3192 3.7560 1.7727 3.1082 1.7712 3.7657 2.5617
H14 2.1700 2.9310 2.7450 3.4668 1.0924 3.2184 3.0915 2.5351 3.7523 3.7595 1.7786 4.3111 3.7657 1.7712
H15 2.1748 2.9813 3.4684 2.7622 1.0940 2.5598 3.7584 3.7560 4.3192 3.1082 1.7727 3.7657 2.5617 1.7712
Maximum atom distance is 4.5044Å 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 105.236 S2 C1 C4 110.046
S2 C1 C5 110.046 C3 C1 C4 110.388
C3 C1 C5 110.388 C4 C1 C5 110.611
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.472 C1 C3 H7 109.285
C1 C3 H8 111.114 C1 C3 H9 111.114
C1 C4 H10 109.885 C1 C4 H12 110.782
C1 C4 H13 111.067 C1 C5 H11 109.885
C1 C5 H14 110.782 C1 C5 H15 111.067
H7 C3 H8 108.355 H7 C3 H9 108.355
H8 C3 H9 108.537 H10 C4 H12 108.732
H10 C4 H13 108.087 H11 C5 H14 108.732
H11 C5 H15 108.087 H12 C4 H13 108.208
H14 C5 H15 108.208

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