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Geometry for CH3CHSHCH3 (2-Propanethiol) 1A' CS

1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N

HF/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5660 0.0000   0.3937 0.0000 0.4067
S2 -1.0040 -0.9655 0.0000   -1.3930 0.0000 0.0047
H3 -0.7386 1.3584 0.0000   0.4143 0.0000 1.4897
H4 0.0095 -1.8249 0.0000   -1.2625 0.0000 -1.3177
C5 0.8607 0.6854 1.2695   1.0952 1.2695 -0.1063
C6 0.8607 0.6854 -1.2695   1.0952 -1.2695 -0.1063
H7 1.5972 -0.1102 1.3015   1.0708 1.3015 -1.1902
H8 1.5972 -0.1102 -1.3015   1.0708 -1.3015 -1.1902
H9 1.3863 1.6348 1.2731   2.1331 1.2731 0.2102
H10 0.2489 0.6224 2.1597   0.6118 2.1597 0.2740
H11 0.2489 0.6224 -2.1597   0.6118 -2.1597 0.2740
H12 1.3863 1.6348 -1.2731   2.1331 -1.2731 0.2102
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8313 1.0832 2.3909 1.5384 1.5384 2.1684 2.1684 2.1644 2.1747 2.1747 2.1644
S2 1.8313 2.3390 1.3288 2.7954 2.7954 3.0318 3.0318 3.7545 2.9590 2.9590 3.7545
H3 1.0832 2.3390 3.2700 2.1499 2.1499 3.0506 3.0506 2.4924 2.4862 2.4862 2.4924
H4 2.3909 1.3288 3.2700 2.9390 2.9390 2.6748 2.6748 3.9351 3.2728 3.2728 3.9351
C5 1.5384 2.7954 2.1499 2.9390 2.5389 1.0846 2.7902 1.0851 1.0820 3.4839 2.7644
C6 1.5384 2.7954 2.1499 2.9390 2.5389 2.7902 1.0846 2.7644 3.4839 1.0820 1.0851
H7 2.1684 3.0318 3.0506 2.6748 1.0846 2.7902 2.6029 1.7579 1.7582 3.7861 3.1173
H8 2.1684 3.0318 3.0506 2.6748 2.7902 1.0846 2.6029 3.1173 3.7861 1.7582 1.7579
H9 2.1644 3.7545 2.4924 3.9351 1.0851 2.7644 1.7579 3.1173 1.7620 3.7554 2.5462
H10 2.1747 2.9590 2.4862 3.2728 1.0820 3.4839 1.7582 3.7861 1.7620 4.3194 3.7554
H11 2.1747 2.9590 2.4862 3.2728 3.4839 1.0820 3.7861 1.7582 3.7554 4.3194 1.7620
H12 2.1644 3.7545 2.4924 3.9351 2.7644 1.0851 3.1173 1.7579 2.5462 3.7554 1.7620
Maximum atom distance is 4.3194Å between atoms H10 and H11.
picture of 2-Propanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C5 111.818 S2 C1 C6 111.818
C5 C1 C6 111.216
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 97.045 C1 C5 H7 110.322
C1 C5 H9 109.977 C1 C5 H10 110.981
C1 C6 H8 110.322 C1 C6 H11 110.981
C1 C6 H12 109.977 S2 C1 H3 103.766
H3 C1 C5 108.947 H3 C1 C6 108.947
H7 C5 H9 108.229 H7 C5 H10 108.478
H8 C6 H11 108.478 H8 C6 H12 108.229
H9 C5 H10 108.787 H11 C6 H12 108.787

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