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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
MP2=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3413 |
-0.0067 |
0.0000 |
|
-0.3412 |
-0.0078 |
0.0000 |
| S2 |
-1.5065 |
0.0853 |
0.0000 |
|
1.5088 |
-0.0215 |
0.0000 |
| C3 |
0.8383 |
1.4604 |
0.0000 |
|
-0.7759 |
-1.4945 |
0.0000 |
| C4 |
0.8383 |
-0.7343 |
1.2696 |
|
-0.8686 |
0.6982 |
1.2696 |
| C5 |
0.8383 |
-0.7343 |
-1.2696 |
|
-0.8686 |
0.6982 |
-1.2696 |
| H6 |
-1.7127 |
-1.2389 |
0.0000 |
|
1.6588 |
1.3102 |
0.0000 |
| H7 |
1.9345 |
1.4653 |
0.0000 |
|
-1.8709 |
-1.5458 |
0.0000 |
| H8 |
0.4815 |
1.9869 |
-0.8918 |
|
-0.3971 |
-2.0055 |
-0.8918 |
| H9 |
0.4815 |
1.9869 |
0.8918 |
|
-0.3971 |
-2.0055 |
0.8918 |
| H10 |
1.9356 |
-0.7471 |
1.2773 |
|
-1.9655 |
0.6646 |
1.2773 |
| H11 |
1.9356 |
-0.7471 |
-1.2773 |
|
-1.9655 |
0.6646 |
-1.2773 |
| H12 |
0.4783 |
-0.2215 |
2.1669 |
|
-0.4873 |
0.2011 |
2.1669 |
| H13 |
0.4773 |
-1.7692 |
1.2869 |
|
-0.5517 |
1.7475 |
1.2869 |
| H14 |
0.4783 |
-0.2215 |
-2.1669 |
|
-0.4873 |
0.2011 |
-2.1669 |
| H15 |
0.4773 |
-1.7692 |
-1.2869 |
|
-0.5517 |
1.7475 |
-1.2869 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8501 |
1.5490 |
1.5454 |
1.5454 |
2.3953 |
2.1692 |
2.1885 |
2.1885 |
2.1730 |
2.1730 |
2.1819 |
2.1866 |
2.1819 |
2.1866 |
| S2 |
1.8501 |
| 2.7183 |
2.7896 |
2.7896 |
1.3401 |
3.7075 |
2.8921 |
2.8921 |
3.7647 |
3.7647 |
2.9546 |
3.0052 |
2.9546 |
3.0052 |
| C3 |
1.5490 |
2.7183 |
| 2.5354 |
2.5354 |
3.7140 |
1.0962 |
1.0954 |
1.0954 |
2.7764 |
2.7764 |
2.7666 |
3.4953 |
2.7666 |
3.4953 |
| C4 |
1.5454 |
2.7896 |
2.5354 |
| 2.5392 |
2.8938 |
2.7662 |
3.4935 |
2.7704 |
1.0974 |
2.7733 |
1.0944 |
1.0962 |
3.4932 |
2.7815 |
| C5 |
1.5454 |
2.7896 |
2.5354 |
2.5392 |
| 2.8938 |
2.7662 |
2.7704 |
3.4935 |
2.7733 |
1.0974 |
3.4932 |
2.7815 |
1.0944 |
1.0962 |
| H6 |
2.3953 |
1.3401 |
3.7140 |
2.8938 |
2.8938 |
| 4.5404 |
4.0020 |
4.0020 |
3.8967 |
3.8967 |
3.2452 |
2.5949 |
3.2452 |
2.5949 |
| H7 |
2.1692 |
3.7075 |
1.0962 |
2.7662 |
2.7662 |
4.5404 |
| 1.7829 |
1.7829 |
2.5546 |
2.5546 |
3.1083 |
3.7738 |
3.1083 |
3.7738 |
| H8 |
2.1885 |
2.8921 |
1.0954 |
3.4935 |
2.7704 |
4.0020 |
1.7829 |
| 1.7837 |
3.7808 |
3.1206 |
3.7727 |
4.3423 |
2.5501 |
3.7769 |
| H9 |
2.1885 |
2.8921 |
1.0954 |
2.7704 |
3.4935 |
4.0020 |
1.7829 |
1.7837 |
| 3.1206 |
3.7808 |
2.5501 |
3.7769 |
3.7727 |
4.3423 |
| H10 |
2.1730 |
3.7647 |
2.7764 |
1.0974 |
2.7733 |
3.8967 |
2.5546 |
3.7808 |
3.1206 |
| 2.5547 |
1.7864 |
1.7809 |
3.7766 |
3.1219 |
| H11 |
2.1730 |
3.7647 |
2.7764 |
2.7733 |
1.0974 |
3.8967 |
2.5546 |
3.1206 |
3.7808 |
2.5547 |
| 3.7766 |
3.1219 |
1.7864 |
1.7809 |
| H12 |
2.1819 |
2.9546 |
2.7666 |
1.0944 |
3.4932 |
3.2452 |
3.1083 |
3.7727 |
2.5501 |
1.7864 |
3.7766 |
| 1.7804 |
4.3339 |
3.7847 |
| H13 |
2.1866 |
3.0052 |
3.4953 |
1.0962 |
2.7815 |
2.5949 |
3.7738 |
4.3423 |
3.7769 |
1.7809 |
3.1219 |
1.7804 |
| 3.7847 |
2.5737 |
| H14 |
2.1819 |
2.9546 |
2.7666 |
3.4932 |
1.0944 |
3.2452 |
3.1083 |
2.5501 |
3.7727 |
3.7766 |
1.7864 |
4.3339 |
3.7847 |
| 1.7804 |
| H15 |
2.1866 |
3.0052 |
3.4953 |
2.7815 |
1.0962 |
2.5949 |
3.7738 |
3.7769 |
4.3423 |
3.1219 |
1.7809 |
3.7847 |
2.5737 |
1.7804 |
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Maximum atom distance is 4.5404Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.868 |
|
S2 |
C1 |
C4 |
110.159 |
|
S2 |
C1 |
C5 |
110.159 |
|
C3 |
C1 |
C4 |
110.042 |
|
C3 |
C1 |
C5 |
110.042 |
|
C4 |
C1 |
C5 |
110.474 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.002 |
|
C1 |
C3 |
H7 |
108.975 |
|
C1 |
C3 |
H8 |
110.533 |
|
C1 |
C3 |
H9 |
110.533 |
|
C1 |
C4 |
H10 |
109.442 |
|
C1 |
C4 |
H12 |
110.316 |
|
C1 |
C4 |
H13 |
110.579 |
|
C1 |
C5 |
H11 |
109.442 |
|
C1 |
C5 |
H14 |
110.316 |
|
C1 |
C5 |
H15 |
110.579 |
|
H7 |
C3 |
H8 |
108.878 |
|
H7 |
C3 |
H9 |
108.878 |
|
H8 |
C3 |
H9 |
109.006 |
|
H10 |
C4 |
H12 |
109.183 |
|
H10 |
C4 |
H13 |
108.552 |
|
H11 |
C5 |
H14 |
109.183 |
|
H11 |
C5 |
H15 |
108.552 |
|
H12 |
C4 |
H13 |
108.731 |
|
H14 |
C5 |
H15 |
108.731 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.