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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3963 -0.0066 0.0000   0.3963 0.0068 0.0000
S2 -1.5616 0.0877 0.0000   -1.5637 0.0348 0.0000
C3 0.8616 1.4724 0.0000   0.8113 1.5007 0.0000
C4 0.8616 -0.7397 1.2809   0.8862 -0.7101 1.2809
C5 0.8616 -0.7397 -1.2809   0.8862 -0.7101 -1.2809
H6 -1.7632 -1.2876 0.0000   -1.7186 -1.3466 0.0000
H7 1.9654 1.5022 0.0000   1.9135 1.5679 0.0000
H8 0.4950 1.9972 -0.8966   0.4271 2.0128 -0.8966
H9 0.4950 1.9972 0.8966   0.4271 2.0128 0.8966
H10 1.9667 -0.7587 1.3123   1.9913 -0.6917 1.3123
H11 1.9667 -0.7587 -1.3123   1.9913 -0.6917 -1.3123
H12 0.4876 -0.2252 2.1790   0.4949 -0.2085 2.1790
H13 0.4993 -1.7811 1.2930   0.5593 -1.7632 1.2930
H14 0.4876 -0.2252 -2.1790   0.4949 -0.2085 -2.1790
H15 0.4993 -1.7811 -1.2930   0.5593 -1.7632 -1.2930
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.9603 1.5504 1.5474 1.5474 2.5109 2.1768 2.1975 2.1975 2.1803 2.1803 2.1918 2.1980 2.1918 2.1980
S2 1.9603 2.7909 2.8631 2.8631 1.3900 3.8001 2.9461 2.9461 3.8585 3.8585 3.0075 3.0679 3.0075 3.0679
C3 1.5504 2.7909 2.5561 2.5561 3.8088 1.1042 1.1017 1.1017 2.8145 2.8145 2.7874 3.5197 2.7874 3.5197
C4 1.5474 2.8631 2.5561 2.5617 2.9716 2.8080 3.5166 2.7880 1.1057 2.8189 1.1006 1.1027 3.5178 2.8001
C5 1.5474 2.8631 2.5561 2.5617 2.9716 2.8080 2.7880 3.5166 2.8189 1.1057 3.5178 2.8001 1.1006 1.1027
H6 2.5109 1.3900 3.8088 2.9716 2.9716 4.6568 4.0857 4.0857 3.9893 3.9893 3.3080 2.6522 3.3080 2.6522
H7 2.1768 3.8001 1.1042 2.8080 2.8080 4.6568 1.7920 1.7920 2.6142 2.6142 3.1489 3.8212 3.1489 3.8212
H8 2.1975 2.9461 1.1017 3.5166 2.7880 4.0857 1.7920 1.7932 3.8263 3.1518 3.7945 4.3669 2.5658 3.7991
H9 2.1975 2.9461 1.1017 2.7880 3.5166 4.0857 1.7920 1.7932 3.1518 3.8263 2.5658 3.7991 3.7945 4.3669
H10 2.1803 3.8585 2.8145 1.1057 2.8189 3.9893 2.6142 3.8263 3.1518 2.6246 1.7955 1.7886 3.8291 3.1601
H11 2.1803 3.8585 2.8145 2.8189 1.1057 3.9893 2.6142 3.1518 3.8263 2.6246 3.8291 3.1601 1.7955 1.7886
H12 2.1918 3.0075 2.7874 1.1006 3.5178 3.3080 3.1489 3.7945 2.5658 1.7955 3.8291 1.7906 4.3579 3.8047
H13 2.1980 3.0679 3.5197 1.1027 2.8001 2.6522 3.8212 4.3669 3.7991 1.7886 3.1601 1.7906 3.8047 2.5860
H14 2.1918 3.0075 2.7874 3.5178 1.1006 3.3080 3.1489 2.5658 3.7945 3.8291 1.7955 4.3579 3.8047 1.7906
H15 2.1980 3.0679 3.5197 2.8001 1.1027 2.6522 3.8212 3.7991 4.3669 3.1601 1.7886 3.8047 2.5860 1.7906
Maximum atom distance is 4.6568Å 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 104.704 S2 C1 C4 108.851
S2 C1 C5 108.851 C3 C1 C4 111.204
C3 C1 C5 111.204 C4 C1 C5 111.736
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.581 C1 C3 H7 109.009
C1 C3 H8 110.768 C1 C3 H9 110.768
C1 C4 H10 109.402 C1 C4 H12 110.597
C1 C4 H13 110.960 C1 C5 H11 109.402
C1 C5 H14 110.597 C1 C5 H15 110.960
H7 C3 H8 108.652 H7 C3 H9 108.652
H8 C3 H9 108.940 H10 C4 H12 108.937
H10 C4 H13 108.169 H11 C5 H14 108.937
H11 C5 H15 108.169 H12 C4 H13 108.718
H14 C5 H15 108.718

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