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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
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3462 |
-0.0063 |
0.0000 |
|
-0.3462 |
-0.0067 |
0.0000 |
| S2 |
-1.5098 |
0.0879 |
0.0000 |
|
1.5121 |
-0.0312 |
0.0000 |
| C3 |
0.8379 |
1.4517 |
0.0000 |
|
-0.7828 |
-1.4821 |
0.0000 |
| C4 |
0.8379 |
-0.7317 |
1.2625 |
|
-0.8648 |
0.6997 |
1.2625 |
| C5 |
0.8379 |
-0.7317 |
-1.2625 |
|
-0.8648 |
0.6997 |
-1.2625 |
| H6 |
-1.7194 |
-1.2480 |
0.0000 |
|
1.6713 |
1.3117 |
0.0000 |
| H7 |
1.9434 |
1.4695 |
0.0000 |
|
-1.8868 |
-1.5415 |
0.0000 |
| H8 |
0.4834 |
1.9912 |
-0.8961 |
|
-0.4082 |
-2.0080 |
-0.8961 |
| H9 |
0.4834 |
1.9912 |
0.8961 |
|
-0.4082 |
-2.0080 |
0.8961 |
| H10 |
1.9446 |
-0.7554 |
1.2783 |
|
-1.9716 |
0.6818 |
1.2783 |
| H11 |
1.9446 |
-0.7554 |
-1.2783 |
|
-1.9716 |
0.6818 |
-1.2783 |
| H12 |
0.4842 |
-0.2211 |
2.1744 |
|
-0.4922 |
0.2027 |
2.1744 |
| H13 |
0.4749 |
-1.7750 |
1.2883 |
|
-0.5413 |
1.7559 |
1.2883 |
| H14 |
0.4842 |
-0.2211 |
-2.1744 |
|
-0.4922 |
0.2027 |
-2.1744 |
| H15 |
0.4749 |
-1.7750 |
-1.2883 |
|
-0.5413 |
1.7559 |
-1.2883 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8584 |
1.5387 |
1.5368 |
1.5368 |
2.4100 |
2.1747 |
2.1936 |
2.1936 |
2.1795 |
2.1795 |
2.1893 |
2.1919 |
2.1893 |
2.1919 |
| S2 |
1.8584 |
| 2.7151 |
2.7888 |
2.7888 |
1.3523 |
3.7193 |
2.8980 |
2.8980 |
3.7787 |
3.7787 |
2.9664 |
3.0116 |
2.9664 |
3.0116 |
| C3 |
1.5387 |
2.7151 |
| 2.5221 |
2.5221 |
3.7186 |
1.1056 |
1.1044 |
1.1044 |
2.7803 |
2.7803 |
2.7661 |
3.4933 |
2.7661 |
3.4933 |
| C4 |
1.5368 |
2.7888 |
2.5221 |
| 2.5250 |
2.8983 |
2.7679 |
3.4927 |
2.7702 |
1.1071 |
2.7715 |
1.1034 |
1.1050 |
3.4926 |
2.7797 |
| C5 |
1.5368 |
2.7888 |
2.5221 |
2.5250 |
| 2.8983 |
2.7679 |
2.7702 |
3.4927 |
2.7715 |
1.1071 |
3.4926 |
2.7797 |
1.1034 |
1.1050 |
| H6 |
2.4100 |
1.3523 |
3.7186 |
2.8983 |
2.8983 |
| 4.5608 |
4.0184 |
4.0184 |
3.9117 |
3.9117 |
3.2616 |
2.5985 |
3.2616 |
2.5985 |
| H7 |
2.1747 |
3.7193 |
1.1056 |
2.7679 |
2.7679 |
4.5608 |
| 1.7907 |
1.7907 |
2.5661 |
2.5661 |
3.1169 |
3.7873 |
3.1169 |
3.7873 |
| H8 |
2.1936 |
2.8980 |
1.1044 |
3.4927 |
2.7702 |
4.0184 |
1.7907 |
| 1.7921 |
3.7957 |
3.1345 |
3.7844 |
4.3539 |
2.5550 |
3.7866 |
| H9 |
2.1936 |
2.8980 |
1.1044 |
2.7702 |
3.4927 |
4.0184 |
1.7907 |
1.7921 |
| 3.1345 |
3.7957 |
2.5550 |
3.7866 |
3.7844 |
4.3539 |
| H10 |
2.1795 |
3.7787 |
2.7803 |
1.1071 |
2.7715 |
3.9117 |
2.5661 |
3.7957 |
3.1345 |
| 2.5567 |
1.7948 |
1.7888 |
3.7868 |
3.1285 |
| H11 |
2.1795 |
3.7787 |
2.7803 |
2.7715 |
1.1071 |
3.9117 |
2.5661 |
3.1345 |
3.7957 |
2.5567 |
| 3.7868 |
3.1285 |
1.7948 |
1.7888 |
| H12 |
2.1893 |
2.9664 |
2.7661 |
1.1034 |
3.4926 |
3.2616 |
3.1169 |
3.7844 |
2.5550 |
1.7948 |
3.7868 |
| 1.7889 |
4.3488 |
3.7954 |
| H13 |
2.1919 |
3.0116 |
3.4933 |
1.1050 |
2.7797 |
2.5985 |
3.7873 |
4.3539 |
3.7866 |
1.7888 |
3.1285 |
1.7889 |
| 3.7954 |
2.5767 |
| H14 |
2.1893 |
2.9664 |
2.7661 |
3.4926 |
1.1034 |
3.2616 |
3.1169 |
2.5550 |
3.7844 |
3.7868 |
1.7948 |
4.3488 |
3.7954 |
| 1.7889 |
| H15 |
2.1919 |
3.0116 |
3.4933 |
2.7797 |
1.1050 |
2.5985 |
3.7873 |
3.7866 |
4.3539 |
3.1285 |
1.7888 |
3.7954 |
2.5767 |
1.7889 |
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Maximum atom distance is 4.5608Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.730 |
|
S2 |
C1 |
C4 |
110.090 |
|
S2 |
C1 |
C5 |
110.090 |
|
C3 |
C1 |
C4 |
110.180 |
|
C3 |
C1 |
C5 |
110.180 |
|
C4 |
C1 |
C5 |
110.469 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.006 |
|
C1 |
C3 |
H7 |
109.565 |
|
C1 |
C3 |
H8 |
111.120 |
|
C1 |
C3 |
H9 |
111.120 |
|
C1 |
C4 |
H10 |
109.983 |
|
C1 |
C4 |
H12 |
110.974 |
|
C1 |
C4 |
H13 |
111.085 |
|
C1 |
C5 |
H11 |
109.983 |
|
C1 |
C5 |
H14 |
110.974 |
|
C1 |
C5 |
H15 |
111.085 |
|
H7 |
C3 |
H8 |
108.244 |
|
H7 |
C3 |
H9 |
108.244 |
|
H8 |
C3 |
H9 |
108.455 |
|
H10 |
C4 |
H12 |
108.575 |
|
H10 |
C4 |
H13 |
107.928 |
|
H11 |
C5 |
H14 |
108.575 |
|
H11 |
C5 |
H15 |
107.928 |
|
H12 |
C4 |
H13 |
108.200 |
|
H14 |
C5 |
H15 |
108.200 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.