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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
B3PW91/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3238 |
-0.0019 |
0.0000 |
|
0.3236 |
0.0096 |
0.0000 |
S2 |
-1.5180 |
0.0853 |
0.0000 |
|
-1.5201 |
0.0313 |
0.0000 |
C3 |
0.8459 |
1.4669 |
0.0000 |
|
0.7932 |
1.4960 |
0.0000 |
C4 |
0.8459 |
-0.7379 |
1.2737 |
|
0.8716 |
-0.7074 |
1.2737 |
C5 |
0.8459 |
-0.7379 |
-1.2737 |
|
0.8716 |
-0.7074 |
-1.2737 |
H6 |
-1.6809 |
-1.2641 |
0.0000 |
|
-1.6349 |
-1.3231 |
0.0000 |
H7 |
1.9454 |
1.4790 |
0.0000 |
|
1.8916 |
1.5473 |
0.0000 |
H8 |
0.4938 |
2.0049 |
-0.8919 |
|
0.4222 |
2.0212 |
-0.8919 |
H9 |
0.4938 |
2.0049 |
0.8919 |
|
0.4222 |
2.0212 |
0.8919 |
H10 |
1.9461 |
-0.7494 |
1.2848 |
|
1.9715 |
-0.6797 |
1.2848 |
H11 |
1.9461 |
-0.7494 |
-1.2848 |
|
1.9715 |
-0.6797 |
-1.2848 |
H12 |
0.4948 |
-0.2333 |
2.1851 |
|
0.5028 |
-0.2156 |
2.1851 |
H13 |
0.4928 |
-1.7793 |
1.2959 |
|
0.5557 |
-1.7607 |
1.2959 |
H14 |
0.4948 |
-0.2333 |
-2.1851 |
|
0.5028 |
-0.2156 |
-2.1851 |
H15 |
0.4928 |
-1.7793 |
-1.2959 |
|
0.5557 |
-1.7607 |
-1.2959 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8439 |
1.5589 |
1.5609 |
1.5609 |
2.3690 |
2.1961 |
2.2027 |
2.2027 |
2.2003 |
2.2003 |
2.2039 |
2.2061 |
2.2039 |
2.2061 |
S2 |
1.8439 |
| 2.7381 |
2.8086 |
2.8086 |
1.3592 |
3.7333 |
2.9202 |
2.9202 |
3.7879 |
3.7879 |
2.9879 |
3.0331 |
2.9879 |
3.0331 |
C3 |
1.5589 |
2.7381 |
| 2.5462 |
2.5462 |
3.7207 |
1.0995 |
1.0995 |
1.0995 |
2.7881 |
2.7881 |
2.7908 |
3.5131 |
2.7908 |
3.5131 |
C4 |
1.5609 |
2.8086 |
2.5462 |
| 2.5473 |
2.8782 |
2.7831 |
3.5124 |
2.7916 |
1.1003 |
2.7851 |
1.0993 |
1.0999 |
3.5129 |
2.7950 |
C5 |
1.5609 |
2.8086 |
2.5462 |
2.5473 |
| 2.8782 |
2.7831 |
2.7916 |
3.5124 |
2.7851 |
1.1003 |
3.5129 |
2.7950 |
1.0993 |
1.0999 |
H6 |
2.3690 |
1.3592 |
3.7207 |
2.8782 |
2.8782 |
| 4.5470 |
4.0264 |
4.0264 |
3.8822 |
3.8822 |
3.2513 |
2.5826 |
3.2513 |
2.5826 |
H7 |
2.1961 |
3.7333 |
1.0995 |
2.7831 |
2.7831 |
4.5470 |
| 1.7830 |
1.7830 |
2.5723 |
2.5723 |
3.1322 |
3.7956 |
3.1322 |
3.7956 |
H8 |
2.2027 |
2.9202 |
1.0995 |
3.5124 |
2.7916 |
4.0264 |
1.7830 |
| 1.7837 |
3.7992 |
3.1385 |
3.8049 |
4.3712 |
2.5850 |
3.8058 |
H9 |
2.2027 |
2.9202 |
1.0995 |
2.7916 |
3.5124 |
4.0264 |
1.7830 |
1.7837 |
| 3.1385 |
3.7992 |
2.5850 |
3.8058 |
3.8049 |
4.3712 |
H10 |
2.2003 |
3.7879 |
2.7881 |
1.1003 |
2.7851 |
3.8822 |
2.5723 |
3.7992 |
3.1385 |
| 2.5697 |
1.7841 |
1.7813 |
3.7964 |
3.1358 |
H11 |
2.2003 |
3.7879 |
2.7881 |
2.7851 |
1.1003 |
3.8822 |
2.5723 |
3.1385 |
3.7992 |
2.5697 |
| 3.7964 |
3.1358 |
1.7841 |
1.7813 |
H12 |
2.2039 |
2.9879 |
2.7908 |
1.0993 |
3.5129 |
3.2513 |
3.1322 |
3.8049 |
2.5850 |
1.7841 |
3.7964 |
| 1.7835 |
4.3701 |
3.8088 |
H13 |
2.2061 |
3.0331 |
3.5131 |
1.0999 |
2.7950 |
2.5826 |
3.7956 |
4.3712 |
3.8058 |
1.7813 |
3.1358 |
1.7835 |
| 3.8088 |
2.5918 |
H14 |
2.2039 |
2.9879 |
2.7908 |
3.5129 |
1.0993 |
3.2513 |
3.1322 |
2.5850 |
3.8049 |
3.7964 |
1.7841 |
4.3701 |
3.8088 |
| 1.7835 |
H15 |
2.2061 |
3.0331 |
3.5131 |
2.7950 |
1.0999 |
2.5826 |
3.7956 |
3.8058 |
4.3712 |
3.1358 |
1.7813 |
3.8088 |
2.5918 |
1.7835 |
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Maximum atom distance is 4.5470Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
106.857 |
|
S2 |
C1 |
C4 |
110.881 |
S2 |
C1 |
C5 |
110.881 |
|
C3 |
C1 |
C4 |
109.404 |
C3 |
C1 |
C5 |
109.404 |
|
C4 |
C1 |
C5 |
109.366 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
94.172 |
|
C1 |
C3 |
H7 |
110.201 |
C1 |
C3 |
H8 |
110.721 |
|
C1 |
C3 |
H9 |
110.721 |
C1 |
C4 |
H10 |
110.346 |
|
C1 |
C4 |
H12 |
110.685 |
C1 |
C4 |
H13 |
110.824 |
|
C1 |
C5 |
H11 |
110.346 |
C1 |
C5 |
H14 |
110.685 |
|
C1 |
C5 |
H15 |
110.824 |
H7 |
C3 |
H8 |
108.352 |
|
H7 |
C3 |
H9 |
108.352 |
H8 |
C3 |
H9 |
108.416 |
|
H10 |
C4 |
H12 |
108.405 |
H10 |
C4 |
H13 |
108.116 |
|
H11 |
C5 |
H14 |
108.405 |
H11 |
C5 |
H15 |
108.116 |
|
H12 |
C4 |
H13 |
108.378 |
H14 |
C5 |
H15 |
108.378 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.