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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
PBEPBE/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3565 |
-0.0113 |
0.0000 |
|
0.3566 |
0.0062 |
0.0000 |
S2 |
-1.5130 |
0.0972 |
0.0000 |
|
-1.5159 |
0.0231 |
0.0000 |
C3 |
0.8382 |
1.4495 |
0.0000 |
|
0.7663 |
1.4887 |
0.0000 |
C4 |
0.8382 |
-0.7372 |
1.2652 |
|
0.8732 |
-0.6953 |
1.2652 |
C5 |
0.8382 |
-0.7372 |
-1.2652 |
|
0.8732 |
-0.6953 |
-1.2652 |
H6 |
-1.7388 |
-1.2457 |
0.0000 |
|
-1.6758 |
-1.3293 |
0.0000 |
H7 |
1.9426 |
1.4738 |
0.0000 |
|
1.8682 |
1.5670 |
0.0000 |
H8 |
0.4848 |
1.9892 |
-0.8949 |
|
0.3869 |
2.0106 |
-0.8949 |
H9 |
0.4848 |
1.9892 |
0.8949 |
|
0.3869 |
2.0106 |
0.8949 |
H10 |
1.9441 |
-0.7631 |
1.2886 |
|
1.9791 |
-0.6671 |
1.2886 |
H11 |
1.9441 |
-0.7631 |
-1.2886 |
|
1.9791 |
-0.6671 |
-1.2886 |
H12 |
0.4820 |
-0.2286 |
2.1758 |
|
0.4926 |
-0.2048 |
2.1758 |
H13 |
0.4784 |
-1.7806 |
1.2913 |
|
0.5649 |
-1.7551 |
1.2913 |
H14 |
0.4820 |
-0.2286 |
-2.1758 |
|
0.4926 |
-0.2048 |
-2.1758 |
H15 |
0.4784 |
-1.7806 |
-1.2913 |
|
0.5649 |
-1.7551 |
-1.2913 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8727 |
1.5381 |
1.5361 |
1.5361 |
2.4319 |
2.1729 |
2.1953 |
2.1953 |
2.1785 |
2.1785 |
2.1902 |
2.1938 |
2.1902 |
2.1938 |
S2 |
1.8727 |
| 2.7123 |
2.7973 |
2.7973 |
1.3618 |
3.7197 |
2.8934 |
2.8934 |
3.7884 |
3.7884 |
2.9699 |
3.0265 |
2.9699 |
3.0265 |
C3 |
1.5381 |
2.7123 |
| 2.5263 |
2.5263 |
3.7289 |
1.1048 |
1.1033 |
1.1033 |
2.7891 |
2.7891 |
2.7707 |
3.4972 |
2.7707 |
3.4972 |
C4 |
1.5361 |
2.7973 |
2.5263 |
| 2.5304 |
2.9155 |
2.7765 |
3.4964 |
2.7741 |
1.1065 |
2.7831 |
1.1021 |
1.1040 |
3.4965 |
2.7846 |
C5 |
1.5361 |
2.7973 |
2.5263 |
2.5304 |
| 2.9155 |
2.7765 |
2.7741 |
3.4964 |
2.7831 |
1.1065 |
3.4965 |
2.7846 |
1.1021 |
1.1040 |
H6 |
2.4319 |
1.3618 |
3.7289 |
2.9155 |
2.9155 |
| 4.5770 |
4.0262 |
4.0262 |
3.9315 |
3.9315 |
3.2712 |
2.6210 |
3.2712 |
2.6210 |
H7 |
2.1729 |
3.7197 |
1.1048 |
2.7765 |
2.7765 |
4.5770 |
| 1.7866 |
1.7866 |
2.5815 |
2.5815 |
3.1250 |
3.7951 |
3.1250 |
3.7951 |
H8 |
2.1953 |
2.8934 |
1.1033 |
3.4964 |
2.7741 |
4.0262 |
1.7866 |
| 1.7899 |
3.8043 |
3.1400 |
3.7879 |
4.3579 |
2.5611 |
3.7907 |
H9 |
2.1953 |
2.8934 |
1.1033 |
2.7741 |
3.4964 |
4.0262 |
1.7866 |
1.7899 |
| 3.1400 |
3.8043 |
2.5611 |
3.7907 |
3.7879 |
4.3579 |
H10 |
2.1785 |
3.7884 |
2.7891 |
1.1065 |
2.7831 |
3.9315 |
2.5815 |
3.8043 |
3.1400 |
| 2.5771 |
1.7918 |
1.7842 |
3.7980 |
3.1367 |
H11 |
2.1785 |
3.7884 |
2.7891 |
2.7831 |
1.1065 |
3.9315 |
2.5815 |
3.1400 |
3.8043 |
2.5771 |
| 3.7980 |
3.1367 |
1.7918 |
1.7842 |
H12 |
2.1902 |
2.9699 |
2.7707 |
1.1021 |
3.4965 |
3.2712 |
3.1250 |
3.7879 |
2.5611 |
1.7918 |
3.7980 |
| 1.7863 |
4.3515 |
3.7986 |
H13 |
2.1938 |
3.0265 |
3.4972 |
1.1040 |
2.7846 |
2.6210 |
3.7951 |
4.3579 |
3.7907 |
1.7842 |
3.1367 |
1.7863 |
| 3.7986 |
2.5826 |
H14 |
2.1902 |
2.9699 |
2.7707 |
3.4965 |
1.1021 |
3.2712 |
3.1250 |
2.5611 |
3.7879 |
3.7980 |
1.7918 |
4.3515 |
3.7986 |
| 1.7863 |
H15 |
2.1938 |
3.0265 |
3.4972 |
2.7846 |
1.1040 |
2.6210 |
3.7951 |
3.7907 |
4.3579 |
3.1367 |
1.7842 |
3.7986 |
2.5826 |
1.7863 |
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Maximum atom distance is 4.5770Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
104.927 |
|
S2 |
C1 |
C4 |
109.902 |
S2 |
C1 |
C5 |
109.902 |
|
C3 |
C1 |
C4 |
110.524 |
C3 |
C1 |
C5 |
110.524 |
|
C4 |
C1 |
C5 |
110.901 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.224 |
|
C1 |
C3 |
H7 |
109.511 |
C1 |
C3 |
H8 |
111.367 |
|
C1 |
C3 |
H9 |
111.367 |
C1 |
C4 |
H10 |
109.989 |
|
C1 |
C4 |
H12 |
111.168 |
C1 |
C4 |
H13 |
111.341 |
|
C1 |
C5 |
H11 |
109.989 |
C1 |
C5 |
H14 |
111.168 |
|
C1 |
C5 |
H15 |
111.341 |
H7 |
C3 |
H8 |
108.027 |
|
H7 |
C3 |
H9 |
108.027 |
H8 |
C3 |
H9 |
108.424 |
|
H10 |
C4 |
H12 |
108.444 |
H10 |
C4 |
H13 |
107.641 |
|
H11 |
C5 |
H14 |
108.444 |
H11 |
C5 |
H15 |
107.641 |
|
H12 |
C4 |
H13 |
108.138 |
H14 |
C5 |
H15 |
108.138 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.