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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3513 -0.0113 0.0000   0.3514 0.0055 0.0000
S2 -1.5013 0.0956 0.0000   -1.5042 0.0238 0.0000
C3 0.8325 1.4403 0.0000   0.7627 1.4784 0.0000
C4 0.8325 -0.7320 1.2578   0.8665 -0.6914 1.2578
C5 0.8325 -0.7320 -1.2578   0.8665 -0.6914 -1.2578
H6 -1.7326 -1.2365 0.0000   -1.6716 -1.3178 0.0000
H7 1.9269 1.4678 0.0000   1.8546 1.5582 0.0000
H8 0.4828 1.9775 -0.8857   0.3877 1.9983 -0.8857
H9 0.4828 1.9775 0.8857   0.3877 1.9983 0.8857
H10 1.9282 -0.7579 1.2842   1.9622 -0.6649 1.2842
H11 1.9282 -0.7579 -1.2842   1.9622 -0.6649 -1.2842
H12 0.4794 -0.2290 2.1607   0.4898 -0.2058 2.1607
H13 0.4770 -1.7663 1.2877   0.5609 -1.7414 1.2877
H14 0.4794 -0.2290 -2.1607   0.4898 -0.2058 -2.1607
H15 0.4770 -1.7663 -1.2877   0.5609 -1.7414 -1.2877
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8557 1.5292 1.5274 1.5274 2.4174 2.1611 2.1811 2.1811 2.1664 2.1664 2.1754 2.1804 2.1754 2.1804
S2 1.8557 2.6935 2.7774 2.7774 1.3520 3.6926 2.8745 2.8745 3.7602 3.7602 2.9491 3.0065 2.9491 3.0065
C3 1.5292 2.6935 2.5101 2.5101 3.7074 1.0947 1.0934 1.0934 2.7716 2.7716 2.7531 3.4737 2.7531 3.4737
C4 1.5274 2.7774 2.5101 2.5155 2.9011 2.7603 3.4725 2.7572 1.0964 2.7682 1.0922 1.0940 3.4733 2.7705
C5 1.5274 2.7774 2.5101 2.5155 2.9011 2.7603 2.7572 3.4725 2.7682 1.0964 3.4733 2.7705 1.0922 1.0940
H6 2.4174 1.3520 3.7074 2.9011 2.9011 4.5503 4.0028 4.0028 3.9090 3.9090 3.2522 2.6118 3.2522 2.6118
H7 2.1611 3.6926 1.0947 2.7603 2.7603 4.5503 1.7691 1.7691 2.5696 2.5696 3.1053 3.7709 3.1053 3.7709
H8 2.1811 2.8745 1.0934 3.4725 2.7572 4.0028 1.7691 1.7715 3.7789 3.1194 3.7616 4.3290 2.5484 3.7653
H9 2.1811 2.8745 1.0934 2.7572 3.4725 4.0028 1.7691 1.7715 3.1194 3.7789 2.5484 3.7653 3.7616 4.3290
H10 2.1664 3.7602 2.7716 1.0964 2.7682 3.9090 2.5696 3.7789 3.1194 2.5683 1.7740 1.7672 3.7744 3.1205
H11 2.1664 3.7602 2.7716 2.7682 1.0964 3.9090 2.5696 3.1194 3.7789 2.5683 3.7744 3.1205 1.7740 1.7672
H12 2.1754 2.9491 2.7531 1.0922 3.4733 3.2522 3.1053 3.7616 2.5484 1.7740 3.7744 1.7678 4.3214 3.7756
H13 2.1804 3.0065 3.4737 1.0940 2.7705 2.6118 3.7709 4.3290 3.7653 1.7672 3.1205 1.7678 3.7756 2.5755
H14 2.1754 2.9491 2.7531 3.4733 1.0922 3.2522 3.1053 2.5484 3.7616 3.7744 1.7740 4.3214 3.7756 1.7678
H15 2.1804 3.0065 3.4737 2.7705 1.0940 2.6118 3.7709 3.7653 4.3290 3.1205 1.7672 3.7756 2.5755 1.7678
Maximum atom distance is 4.5503Å 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 105.040 S2 C1 C4 109.981
S2 C1 C5 109.981 C3 C1 C4 110.411
C3 C1 C5 110.411 C4 C1 C5 110.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.548 C1 C3 H7 109.784
C1 C3 H8 111.454 C1 C3 H9 111.454
C1 C4 H10 110.232 C1 C4 H12 111.196
C1 C4 H13 111.485 C1 C5 H11 110.232
C1 C5 H14 111.196 C1 C5 H15 111.485
H7 C3 H8 107.902 H7 C3 H9 107.902
H8 C3 H9 108.209 H10 C4 H12 108.305
H10 C4 H13 107.564 H11 C5 H14 108.305
H11 C5 H15 107.564 H12 C4 H13 107.920
H14 C5 H15 107.920

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