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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

BLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4063 -0.0083 0.0000   0.4063 0.0083 0.0000
S2 -1.5747 0.0946 0.0000   -1.5772 0.0304 0.0000
C3 0.8670 1.4704 0.0000   0.8063 1.5045 0.0000
C4 0.8670 -0.7444 1.2803   0.8966 -0.7085 1.2803
C5 0.8670 -0.7444 -1.2803   0.8966 -0.7085 -1.2803
H6 -1.7940 -1.2829 0.0000   -1.7402 -1.3550 0.0000
H7 1.9717 1.5088 0.0000   1.9086 1.5878 0.0000
H8 0.5056 2.0029 -0.8947   0.4235 2.0218 -0.8947
H9 0.5056 2.0029 0.8947   0.4235 2.0218 0.8947
H10 1.9730 -0.7705 1.3158   2.0027 -0.6894 1.3158
H11 1.9730 -0.7705 -1.3158   2.0027 -0.6894 -1.3158
H12 0.5021 -0.2351 2.1858   0.5113 -0.2145 2.1858
H13 0.5060 -1.7867 1.2992   0.5784 -1.7646 1.2992
H14 0.5021 -0.2351 -2.1858   0.5113 -0.2145 -2.1858
H15 0.5060 -1.7867 -1.2992   0.5784 -1.7646 -1.2992
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.9837 1.5488 1.5470 1.5470 2.5429 2.1799 2.2034 2.2034 2.1832 2.1832 2.1996 2.2047 2.1996 2.2047
S2 1.9837 2.8026 2.8818 2.8818 1.3949 3.8180 2.9613 2.9613 3.8814 3.8814 3.0330 3.0914 3.0330 3.0914
C3 1.5488 2.8026 2.5583 2.5583 3.8291 1.1054 1.1021 1.1021 2.8242 2.8242 2.7964 3.5252 2.7964 3.5252
C4 1.5470 2.8818 2.5583 2.5606 3.0016 2.8172 3.5226 2.7977 1.1069 2.8220 1.1011 1.1032 3.5222 2.8055
C5 1.5470 2.8818 2.5583 2.5606 3.0016 2.8172 2.7977 3.5226 2.8220 1.1069 3.5222 2.8055 1.1011 1.1032
H6 2.5429 1.3949 3.8291 3.0016 3.0016 4.6877 4.1091 4.1091 4.0229 4.0229 3.3388 2.6892 3.3388 2.6892
H7 2.1799 3.8180 1.1054 2.8172 2.8172 4.6877 1.7873 1.7873 2.6318 2.6318 3.1589 3.8336 3.1589 3.8336
H8 2.2034 2.9613 1.1021 3.5226 2.7977 4.1091 1.7873 1.7894 3.8381 3.1657 3.8076 4.3789 2.5837 3.8112
H9 2.2034 2.9613 1.1021 2.7977 3.5226 4.1091 1.7873 1.7894 3.1657 3.8381 2.5837 3.8112 3.8076 4.3789
H10 2.1832 3.8814 2.8242 1.1069 2.8220 4.0229 2.6318 3.8381 3.1657 2.6316 1.7907 1.7847 3.8355 3.1659
H11 2.1832 3.8814 2.8242 2.8220 1.1069 4.0229 2.6318 3.1657 3.8381 2.6316 3.8355 3.1659 1.7907 1.7847
H12 2.1996 3.0330 2.7964 1.1011 3.5222 3.3388 3.1589 3.8076 2.5837 1.7907 3.8355 1.7870 4.3715 3.8148
H13 2.2047 3.0914 3.5252 1.1032 2.8055 2.6892 3.8336 4.3789 3.8112 1.7847 3.1659 1.7870 3.8148 2.5984
H14 2.1996 3.0330 2.7964 3.5222 1.1011 3.3388 3.1589 2.5837 3.8076 3.8355 1.7907 4.3715 3.8148 1.7870
H15 2.2047 3.0914 3.5252 2.8055 1.1032 2.6892 3.8336 3.8112 4.3789 3.1659 1.7847 3.8148 2.5984 1.7870
Maximum atom distance is 4.6877Å 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 104.330 S2 C1 C4 108.786
S2 C1 C5 108.786 C3 C1 C4 111.455
C3 C1 C5 111.455 C4 C1 C5 111.703
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.074 C1 C3 H7 109.291
C1 C3 H8 111.330 C1 C3 H9 111.330
C1 C4 H10 109.587 C1 C4 H12 111.210
C1 C4 H13 111.493 C1 C5 H11 109.587
C1 C5 H14 111.210 C1 C5 H15 111.493
H7 C3 H8 108.118 H7 C3 H9 108.118
H8 C3 H9 108.548 H10 C4 H12 108.397
H10 C4 H13 107.708 H11 C5 H14 108.397
H11 C5 H15 107.708 H12 C4 H13 108.330
H14 C5 H15 108.330

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