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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3623 -0.0111 0.0000   0.3625 0.0061 0.0000
S2 -1.5255 0.0963 0.0000   -1.5283 0.0242 0.0000
C3 0.8451 1.4589 0.0000   0.7753 1.4971 0.0000
C4 0.8451 -0.7415 1.2724   0.8792 -0.7008 1.2724
C5 0.8451 -0.7415 -1.2724   0.8792 -0.7008 -1.2724
H6 -1.7606 -1.2414 0.0000   -1.7001 -1.3231 0.0000
H7 1.9473 1.4863 0.0000   1.8749 1.5766 0.0000
H8 0.4924 1.9982 -0.8923   0.3975 2.0192 -0.8923
H9 0.4924 1.9982 0.8923   0.3975 2.0192 0.8923
H10 1.9489 -0.7699 1.2961   1.9830 -0.6770 1.2961
H11 1.9489 -0.7699 -1.2961   1.9830 -0.6770 -1.2961
H12 0.4925 -0.2338 2.1816   0.5030 -0.2103 2.1816
H13 0.4840 -1.7814 1.2998   0.5675 -1.7566 1.2998
H14 0.4925 -0.2338 -2.1816   0.5030 -0.2103 -2.1816
H15 0.4840 -1.7814 -1.2998   0.5675 -1.7566 -1.2998
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8909 1.5472 1.5445 1.5445 2.4537 2.1804 2.2023 2.2023 2.1846 2.1846 2.1968 2.1997 2.1968 2.1997
S2 1.8909 2.7343 2.8179 2.8179 1.3581 3.7406 2.9129 2.9129 3.8080 3.8080 2.9901 3.0419 2.9901 3.0419
C3 1.5472 2.7343 2.5418 2.5418 3.7525 1.1025 1.1007 1.1007 2.8045 2.8045 2.7837 3.5099 2.7837 3.5099
C4 1.5445 2.8179 2.5418 2.5448 2.9426 2.7923 3.5094 2.7883 1.1044 2.7957 1.0994 1.1012 3.5089 2.7979
C5 1.5445 2.8179 2.5418 2.5448 2.9426 2.7923 2.7883 3.5094 2.7957 1.1044 3.5089 2.7979 1.0994 1.1012
H6 2.4537 1.3581 3.7525 2.9426 2.9426 4.6031 4.0456 4.0456 3.9576 3.9576 3.2941 2.6494 3.2941 2.6494
H7 2.1804 3.7406 1.1025 2.7923 2.7923 4.6031 1.7818 1.7818 2.6020 2.6020 3.1360 3.8090 3.1360 3.8090
H8 2.2023 2.9129 1.1007 3.5094 2.7883 4.0456 1.7818 1.7846 3.8174 3.1538 3.7988 4.3693 2.5776 3.8015
H9 2.2023 2.9129 1.1007 2.7883 3.5094 4.0456 1.7818 1.7846 3.1538 3.8174 2.5776 3.8015 3.7988 4.3693
H10 2.1846 3.8080 2.8045 1.1044 2.7957 3.9576 2.6020 3.8174 3.1538 2.5922 1.7868 1.7802 3.8082 3.1477
H11 2.1846 3.8080 2.8045 2.7957 1.1044 3.9576 2.6020 3.1538 3.8174 2.5922 3.8082 3.1477 1.7868 1.7802
H12 2.1968 2.9901 2.7837 1.0994 3.5089 3.2941 3.1360 3.7988 2.5776 1.7868 3.8082 1.7812 4.3632 3.8099
H13 2.1997 3.0419 3.5099 1.1012 2.7979 2.6494 3.8090 4.3693 3.8015 1.7802 3.1477 1.7812 3.8099 2.5997
H14 2.1968 2.9901 2.7837 3.5089 1.0994 3.2941 3.1360 2.5776 3.7988 3.8082 1.7868 4.3632 3.8099 1.7812
H15 2.1997 3.0419 3.5099 2.7979 1.1012 2.6494 3.8090 3.8015 4.3693 3.1477 1.7802 3.8099 2.5997 1.7812
Maximum atom distance is 4.6031Å 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 104.928 S2 C1 C4 109.809
S2 C1 C5 109.809 C3 C1 C4 110.597
C3 C1 C5 110.597 C4 C1 C5 110.934
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.717 C1 C3 H7 109.607
C1 C3 H8 111.439 C1 C3 H9 111.439
C1 C4 H10 110.011 C1 C4 H12 111.263
C1 C4 H13 111.386 C1 C5 H11 110.011
C1 C5 H14 111.263 C1 C5 H15 111.386
H7 C3 H8 107.950 H7 C3 H9 107.950
H8 C3 H9 108.327 H10 C4 H12 108.342
H10 C4 H13 107.635 H11 C5 H14 108.342
H11 C5 H15 107.635 H12 C4 H13 108.075
H14 C5 H15 108.075

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