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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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3448 -0.0080 0.0000   -0.3448 -0.0066 0.0000
S2 -1.5004 0.0895 0.0000   1.5029 -0.0258 0.0000
C3 0.8340 1.4433 0.0000   -0.7721 -1.4774 0.0000
C4 0.8340 -0.7302 1.2574   -0.8641 0.6942 1.2574
C5 0.8340 -0.7302 -1.2574   -0.8641 0.6942 -1.2574
H6 -1.7549 -1.2184 0.0000   1.7017 1.2916 0.0000
H7 1.9192 1.4657 0.0000   -1.8554 -1.5457 0.0000
H8 0.4892 1.9778 -0.8779   -0.4050 -1.9967 -0.8779
H9 0.4892 1.9778 0.8779   -0.4050 -1.9967 0.8779
H10 1.9204 -0.7560 1.2753   -1.9507 0.6740 1.2753
H11 1.9204 -0.7560 -1.2753   -1.9507 0.6740 -1.2753
H12 0.4914 -0.2308 2.1552   -0.5008 0.2098 2.1552
H13 0.4803 -1.7553 1.2895   -0.5542 1.7333 1.2895
H14 0.4914 -0.2308 -2.1552   -0.5008 0.2098 -2.1552
H15 0.4803 -1.7553 -1.2895   -0.5542 1.7333 -1.2895
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8478 1.5316 1.5303 1.5303 2.4236 2.1566 2.1760 2.1760 2.1606 2.1606 2.1716 2.1758 2.1716 2.1758
S2 1.8478 2.6986 2.7752 2.7752 1.3324 3.6862 2.8801 2.8801 3.7474 3.7474 2.9521 2.9982 2.9521 2.9982
C3 1.5316 2.6986 2.5110 2.5110 3.7131 1.0855 1.0841 1.0841 2.7647 2.7647 2.7504 3.4668 2.7504 3.4668
C4 1.5303 2.7752 2.5110 2.5147 2.9192 2.7533 3.4657 2.7560 1.0869 2.7559 1.0829 1.0849 3.4658 2.7681
C5 1.5303 2.7752 2.5110 2.5147 2.9192 2.7533 2.7560 3.4657 2.7559 1.0869 3.4658 2.7681 1.0829 1.0849
H6 2.4236 1.3324 3.7131 2.9192 2.9192 4.5501 4.0028 4.0028 3.9176 3.9176 3.2659 2.6358 3.2659 2.6358
H7 2.1566 3.6862 1.0855 2.7533 2.7533 4.5501 1.7544 1.7544 2.5617 2.5617 3.0922 3.7560 3.0922 3.7560
H8 2.1760 2.8801 1.0841 3.4657 2.7560 4.0028 1.7544 1.7558 3.7627 3.1112 3.7520 4.3166 2.5513 3.7557
H9 2.1760 2.8801 1.0841 2.7560 3.4657 4.0028 1.7544 1.7558 3.1112 3.7627 2.5513 3.7557 3.7520 4.3166
H10 2.1606 3.7474 2.7647 1.0869 2.7559 3.9176 2.5617 3.7627 3.1112 2.5505 1.7584 1.7528 3.7531 3.1065
H11 2.1606 3.7474 2.7647 2.7559 1.0869 3.9176 2.5617 3.1112 3.7627 2.5505 3.7531 3.1065 1.7584 1.7528
H12 2.1716 2.9521 2.7504 1.0829 3.4658 3.2659 3.0922 3.7520 2.5513 1.7584 3.7531 1.7531 4.3104 3.7669
H13 2.1758 2.9982 3.4668 1.0849 2.7681 2.6358 3.7560 4.3166 3.7557 1.7528 3.1065 1.7531 3.7669 2.5790
H14 2.1716 2.9521 2.7504 3.4658 1.0829 3.2659 3.0922 2.5513 3.7520 3.7531 1.7584 4.3104 3.7669 1.7531
H15 2.1758 2.9982 3.4668 2.7681 1.0849 2.6358 3.7560 3.7557 4.3166 3.1065 1.7528 3.7669 2.5790 1.7531
Maximum atom distance is 4.5501Å 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 105.603 S2 C1 C4 110.128
S2 C1 C5 110.128 C3 C1 C4 110.187
C3 C1 C5 110.187 C4 C1 C5 110.501
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 97.988 C1 C3 H7 109.807
C1 C3 H8 111.444 C1 C3 H9 111.444
C1 C4 H10 110.139 C1 C4 H12 111.254
C1 C4 H13 111.472 C1 C5 H11 110.139
C1 C5 H14 111.254 C1 C5 H15 111.472
H7 C3 H8 107.926 H7 C3 H9 107.926
H8 C3 H9 108.160 H10 C4 H12 108.269
H10 C4 H13 107.631 H11 C5 H14 108.269
H11 C5 H15 107.631 H12 C4 H13 107.940
H14 C5 H15 107.940

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