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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
B97D3/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3622 |
-0.0075 |
0.0000 |
|
0.3623 |
0.0072 |
0.0000 |
| S2 |
-1.5173 |
0.0908 |
0.0000 |
|
-1.5197 |
0.0290 |
0.0000 |
| C3 |
0.8401 |
1.4537 |
0.0000 |
|
0.7802 |
1.4867 |
0.0000 |
| C4 |
0.8401 |
-0.7346 |
1.2650 |
|
0.8693 |
-0.6998 |
1.2650 |
| C5 |
0.8401 |
-0.7346 |
-1.2650 |
|
0.8693 |
-0.6998 |
-1.2650 |
| H6 |
-1.7371 |
-1.2518 |
0.0000 |
|
-1.6847 |
-1.3214 |
0.0000 |
| H7 |
1.9427 |
1.4768 |
0.0000 |
|
1.8810 |
1.5547 |
0.0000 |
| H8 |
0.4849 |
1.9895 |
-0.8942 |
|
0.4036 |
2.0076 |
-0.8942 |
| H9 |
0.4849 |
1.9895 |
0.8942 |
|
0.4036 |
2.0076 |
0.8942 |
| H10 |
1.9442 |
-0.7596 |
1.2872 |
|
1.9735 |
-0.6798 |
1.2872 |
| H11 |
1.9442 |
-0.7596 |
-1.2872 |
|
1.9735 |
-0.6798 |
-1.2872 |
| H12 |
0.4821 |
-0.2252 |
2.1719 |
|
0.4909 |
-0.2054 |
2.1719 |
| H13 |
0.4767 |
-1.7744 |
1.2861 |
|
0.5485 |
-1.7535 |
1.2861 |
| H14 |
0.4821 |
-0.2252 |
-2.1719 |
|
0.4909 |
-0.2054 |
-2.1719 |
| H15 |
0.4767 |
-1.7744 |
-1.2861 |
|
0.5485 |
-1.7535 |
-1.2861 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8821 |
1.5374 |
1.5353 |
1.5353 |
2.4404 |
2.1682 |
2.1916 |
2.1916 |
2.1737 |
2.1737 |
2.1860 |
2.1883 |
2.1860 |
2.1883 |
| S2 |
1.8821 |
| 2.7230 |
2.7997 |
2.7997 |
1.3605 |
3.7273 |
2.9006 |
2.9006 |
3.7897 |
3.7897 |
2.9689 |
3.0181 |
2.9689 |
3.0181 |
| C3 |
1.5374 |
2.7230 |
| 2.5276 |
2.5276 |
3.7365 |
1.1029 |
1.1013 |
1.1013 |
2.7883 |
2.7883 |
2.7683 |
3.4938 |
2.7683 |
3.4938 |
| C4 |
1.5353 |
2.7997 |
2.5276 |
| 2.5300 |
2.9171 |
2.7760 |
3.4941 |
2.7721 |
1.1047 |
2.7809 |
1.1000 |
1.1016 |
3.4928 |
2.7787 |
| C5 |
1.5353 |
2.7997 |
2.5276 |
2.5300 |
| 2.9171 |
2.7760 |
2.7721 |
3.4941 |
2.7809 |
1.1047 |
3.4928 |
2.7787 |
1.1000 |
1.1016 |
| H6 |
2.4404 |
1.3605 |
3.7365 |
2.9171 |
2.9171 |
| 4.5811 |
4.0303 |
4.0303 |
3.9309 |
3.9309 |
3.2705 |
2.6131 |
3.2705 |
2.6131 |
| H7 |
2.1682 |
3.7273 |
1.1029 |
2.7760 |
2.7760 |
4.5811 |
| 1.7854 |
1.7854 |
2.5804 |
2.5804 |
3.1221 |
3.7912 |
3.1221 |
3.7912 |
| H8 |
2.1916 |
2.9006 |
1.1013 |
3.4941 |
2.7721 |
4.0303 |
1.7854 |
| 1.7884 |
3.8007 |
3.1371 |
3.7823 |
4.3498 |
2.5569 |
3.7843 |
| H9 |
2.1916 |
2.9006 |
1.1013 |
2.7721 |
3.4941 |
4.0303 |
1.7854 |
1.7884 |
| 3.1371 |
3.8007 |
2.5569 |
3.7843 |
3.7823 |
4.3498 |
| H10 |
2.1737 |
3.7897 |
2.7883 |
1.1047 |
2.7809 |
3.9309 |
2.5804 |
3.8007 |
3.1371 |
| 2.5744 |
1.7905 |
1.7842 |
3.7932 |
3.1313 |
| H11 |
2.1737 |
3.7897 |
2.7883 |
2.7809 |
1.1047 |
3.9309 |
2.5804 |
3.1371 |
3.8007 |
2.5744 |
| 3.7932 |
3.1313 |
1.7905 |
1.7842 |
| H12 |
2.1860 |
2.9689 |
2.7683 |
1.1000 |
3.4928 |
3.2705 |
3.1221 |
3.7823 |
2.5569 |
1.7905 |
3.7932 |
| 1.7845 |
4.3437 |
3.7891 |
| H13 |
2.1883 |
3.0181 |
3.4938 |
1.1016 |
2.7787 |
2.6131 |
3.7912 |
4.3498 |
3.7843 |
1.7842 |
3.1313 |
1.7845 |
| 3.7891 |
2.5722 |
| H14 |
2.1860 |
2.9689 |
2.7683 |
3.4928 |
1.1000 |
3.2705 |
3.1221 |
2.5569 |
3.7823 |
3.7932 |
1.7905 |
4.3437 |
3.7891 |
| 1.7845 |
| H15 |
2.1883 |
3.0181 |
3.4938 |
2.7787 |
1.1016 |
2.6131 |
3.7912 |
3.7843 |
4.3498 |
3.1313 |
1.7842 |
3.7891 |
2.5722 |
1.7845 |
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Maximum atom distance is 4.5811Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.114 |
|
S2 |
C1 |
C4 |
109.606 |
|
S2 |
C1 |
C5 |
109.606 |
|
C3 |
C1 |
C4 |
110.694 |
|
C3 |
C1 |
C5 |
110.694 |
|
C4 |
C1 |
C5 |
110.961 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.305 |
|
C1 |
C3 |
H7 |
109.311 |
|
C1 |
C3 |
H8 |
111.238 |
|
C1 |
C3 |
H9 |
111.238 |
|
C1 |
C4 |
H10 |
109.777 |
|
C1 |
C4 |
H12 |
111.019 |
|
C1 |
C4 |
H13 |
111.107 |
|
C1 |
C5 |
H11 |
109.777 |
|
C1 |
C5 |
H14 |
111.019 |
|
C1 |
C5 |
H15 |
111.107 |
|
H7 |
C3 |
H8 |
108.192 |
|
H7 |
C3 |
H9 |
108.192 |
|
H8 |
C3 |
H9 |
108.572 |
|
H10 |
C4 |
H12 |
108.611 |
|
H10 |
C4 |
H13 |
107.937 |
|
H11 |
C5 |
H14 |
108.611 |
|
H11 |
C5 |
H15 |
107.937 |
|
H12 |
C4 |
H13 |
108.298 |
|
H14 |
C5 |
H15 |
108.298 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.