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 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

B2PLYP/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3491 -0.0089 0.0000   -0.3483 -0.0256 0.0000
S2 -1.5027 0.0922 0.0000   1.4966 0.1641 -0.0000
C3 0.8338 1.4443 0.0000   -0.9021 1.4027 -0.0000
C4 0.8338 -0.7316 1.2590   -0.7977 -0.7708 1.2590
C5 0.8338 -0.7316 -1.2590   -0.7977 -0.7708 -1.2590
H6 -1.7275 -1.2374 0.0000   1.7848 -1.1532 0.0000
H7 1.9266 1.4677 0.0000   -1.9947 1.3737 -0.0000
H8 0.4843 1.9798 -0.8849   -0.5787 1.9543 -0.8849
H9 0.4843 1.9798 0.8849   -0.5787 1.9543 0.8849
H10 1.9278 -0.7578 1.2803   -1.8893 -0.8493 1.2803
H11 1.9278 -0.7578 -1.2803   -1.8893 -0.8493 -1.2803
H12 0.4831 -0.2278 2.1604   -0.4716 -0.2507 2.1604
H13 0.4755 -1.7633 1.2878   -0.3904 -1.7840 1.2878
H14 0.4831 -0.2278 -2.1604   -0.4716 -0.2507 -2.1604
H15 0.4755 -1.7633 -1.2878   -0.3904 -1.7840 -1.2878
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8546 1.5319 1.5304 1.5304 2.4128 2.1607 2.1809 2.1809 2.1662 2.1662 2.1755 2.1799 2.1755 2.1799
S2 1.8546 2.6995 2.7790 2.7790 1.3485 3.6949 2.8800 2.8800 3.7590 3.7590 2.9518 3.0024 2.9518 3.0024
C3 1.5319 2.6995 2.5139 2.5139 3.7083 1.0931 1.0918 1.0918 2.7722 2.7722 2.7543 3.4750 2.7543 3.4750
C4 1.5304 2.7790 2.5139 2.5179 2.8984 2.7598 3.4742 2.7593 1.0946 2.7650 1.0906 1.0924 3.4740 2.7710
C5 1.5304 2.7790 2.5139 2.5179 2.8984 2.7598 2.7593 3.4742 2.7650 1.0946 3.4740 2.7710 1.0906 1.0924
H6 2.4128 1.3485 3.7083 2.8984 2.8984 4.5464 4.0032 4.0032 3.9026 3.9026 3.2516 2.6054 3.2516 2.6054
H7 2.1607 3.6949 1.0931 2.7598 2.7598 4.5464 1.7679 1.7679 2.5675 2.5675 3.1025 3.7687 3.1025 3.7687
H8 2.1809 2.8800 1.0918 3.4742 2.7593 4.0032 1.7679 1.7699 3.7771 3.1200 3.7613 4.3280 2.5495 3.7647
H9 2.1809 2.8800 1.0918 2.7593 3.4742 4.0032 1.7679 1.7699 3.1200 3.7771 2.5495 3.7647 3.7613 4.3280
H10 2.1662 3.7590 2.7722 1.0946 2.7650 3.9026 2.5675 3.7771 3.1200 2.5606 1.7728 1.7665 3.7691 3.1170
H11 2.1662 3.7590 2.7722 2.7650 1.0946 3.9026 2.5675 3.1200 3.7771 2.5606 3.7691 3.1170 1.7728 1.7665
H12 2.1755 2.9518 2.7543 1.0906 3.4740 3.2516 3.1025 3.7613 2.5495 1.7728 3.7691 1.7661 4.3207 3.7746
H13 2.1799 3.0024 3.4750 1.0924 2.7710 2.6054 3.7687 4.3280 3.7647 1.7665 3.1170 1.7661 3.7746 2.5756
H14 2.1755 2.9518 2.7543 3.4740 1.0906 3.2516 3.1025 2.5495 3.7613 3.7691 1.7728 4.3207 3.7746 1.7661
H15 2.1799 3.0024 3.4750 2.7710 1.0924 2.6054 3.7687 3.7647 4.3280 3.1170 1.7665 3.7746 2.5756 1.7661
Maximum atom distance is 4.5464Å 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 105.318 S2 C1 C4 109.995
S2 C1 C5 109.995 C3 C1 C4 110.354
C3 C1 C5 110.354 C4 C1 C5 110.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.470 C1 C3 H7 109.668
C1 C3 H8 111.345 C1 C3 H9 111.345
C1 C4 H10 110.109 C1 C4 H12 111.094
C1 C4 H13 111.335 C1 C5 H11 110.109
C1 C5 H14 111.094 C1 C5 H15 111.335
H7 C3 H8 108.030 H7 C3 H9 108.030
H8 C3 H9 108.303 H10 C4 H12 108.441
H10 C4 H13 107.744 H11 C5 H14 108.441
H11 C5 H15 107.744 H12 C4 H13 107.999
H14 C5 H15 107.999

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