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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3562 |
-0.0127 |
0.0000 |
|
-0.3564 |
-0.0052 |
0.0000 |
| S2 |
-1.5070 |
0.0992 |
0.0000 |
|
1.5101 |
-0.0234 |
0.0000 |
| C3 |
0.8354 |
1.4442 |
0.0000 |
|
-0.7619 |
-1.4843 |
0.0000 |
| C4 |
0.8354 |
-0.7365 |
1.2615 |
|
-0.8713 |
0.6936 |
1.2615 |
| C5 |
0.8354 |
-0.7365 |
-1.2615 |
|
-0.8713 |
0.6936 |
-1.2615 |
| H6 |
-1.7398 |
-1.2376 |
0.0000 |
|
1.6756 |
1.3233 |
0.0000 |
| H7 |
1.9354 |
1.4702 |
0.0000 |
|
-1.8592 |
-1.5654 |
0.0000 |
| H8 |
0.4814 |
1.9809 |
-0.8910 |
|
-0.3814 |
-2.0025 |
-0.8910 |
| H9 |
0.4814 |
1.9809 |
0.8910 |
|
-0.3814 |
-2.0025 |
0.8910 |
| H10 |
1.9369 |
-0.7621 |
1.2864 |
|
-1.9727 |
0.6640 |
1.2864 |
| H11 |
1.9369 |
-0.7621 |
-1.2864 |
|
-1.9727 |
0.6640 |
-1.2864 |
| H12 |
0.4786 |
-0.2297 |
2.1673 |
|
-0.4895 |
0.2054 |
2.1673 |
| H13 |
0.4747 |
-1.7744 |
1.2862 |
|
-0.5631 |
1.7484 |
1.2862 |
| H14 |
0.4786 |
-0.2297 |
-2.1673 |
|
-0.4895 |
0.2054 |
-2.1673 |
| H15 |
0.4747 |
-1.7744 |
-1.2862 |
|
-0.5631 |
1.7484 |
-1.2862 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8666 |
1.5336 |
1.5313 |
1.5313 |
2.4277 |
2.1662 |
2.1872 |
2.1872 |
2.1714 |
2.1714 |
2.1816 |
2.1845 |
2.1816 |
2.1845 |
| S2 |
1.8666 |
| 2.7011 |
2.7886 |
2.7886 |
1.3569 |
3.7054 |
2.8790 |
2.8790 |
3.7759 |
3.7759 |
2.9577 |
3.0153 |
2.9577 |
3.0153 |
| C3 |
1.5336 |
2.7011 |
| 2.5192 |
2.5192 |
3.7180 |
1.1003 |
1.0988 |
1.0988 |
2.7814 |
2.7814 |
2.7616 |
3.4848 |
2.7616 |
3.4848 |
| C4 |
1.5313 |
2.7886 |
2.5192 |
| 2.5229 |
2.9110 |
2.7695 |
3.4846 |
2.7652 |
1.1021 |
2.7759 |
1.0975 |
1.0992 |
3.4843 |
2.7745 |
| C5 |
1.5313 |
2.7886 |
2.5192 |
2.5229 |
| 2.9110 |
2.7695 |
2.7652 |
3.4846 |
2.7759 |
1.1021 |
3.4843 |
2.7745 |
1.0975 |
1.0992 |
| H6 |
2.4277 |
1.3569 |
3.7180 |
2.9110 |
2.9110 |
| 4.5649 |
4.0108 |
4.0108 |
3.9242 |
3.9242 |
3.2610 |
2.6166 |
3.2610 |
2.6166 |
| H7 |
2.1662 |
3.7054 |
1.1003 |
2.7695 |
2.7695 |
4.5649 |
| 1.7801 |
1.7801 |
2.5764 |
2.5764 |
3.1159 |
3.7836 |
3.1159 |
3.7836 |
| H8 |
2.1872 |
2.8790 |
1.0988 |
3.4846 |
2.7652 |
4.0108 |
1.7801 |
| 1.7821 |
3.7926 |
3.1303 |
3.7736 |
4.3408 |
2.5526 |
3.7761 |
| H9 |
2.1872 |
2.8790 |
1.0988 |
2.7652 |
3.4846 |
4.0108 |
1.7801 |
1.7821 |
| 3.1303 |
3.7926 |
2.5526 |
3.7761 |
3.7736 |
4.3408 |
| H10 |
2.1714 |
3.7759 |
2.7814 |
1.1021 |
2.7759 |
3.9242 |
2.5764 |
3.7926 |
3.1303 |
| 2.5727 |
1.7850 |
1.7785 |
3.7866 |
3.1275 |
| H11 |
2.1714 |
3.7759 |
2.7814 |
2.7759 |
1.1021 |
3.9242 |
2.5764 |
3.1303 |
3.7926 |
2.5727 |
| 3.7866 |
3.1275 |
1.7850 |
1.7785 |
| H12 |
2.1816 |
2.9577 |
2.7616 |
1.0975 |
3.4843 |
3.2610 |
3.1159 |
3.7736 |
2.5526 |
1.7850 |
3.7866 |
| 1.7783 |
4.3346 |
3.7832 |
| H13 |
2.1845 |
3.0153 |
3.4848 |
1.0992 |
2.7745 |
2.6166 |
3.7836 |
4.3408 |
3.7761 |
1.7785 |
3.1275 |
1.7783 |
| 3.7832 |
2.5724 |
| H14 |
2.1816 |
2.9577 |
2.7616 |
3.4843 |
1.0975 |
3.2610 |
3.1159 |
2.5526 |
3.7736 |
3.7866 |
1.7850 |
4.3346 |
3.7832 |
| 1.7783 |
| H15 |
2.1845 |
3.0153 |
3.4848 |
2.7745 |
1.0992 |
2.6166 |
3.7836 |
3.7761 |
4.3408 |
3.1275 |
1.7785 |
3.7832 |
2.5724 |
1.7783 |
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Maximum atom distance is 4.5649Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
104.772 |
|
S2 |
C1 |
C4 |
109.918 |
|
S2 |
C1 |
C5 |
109.918 |
|
C3 |
C1 |
C4 |
110.564 |
|
C3 |
C1 |
C5 |
110.564 |
|
C4 |
C1 |
C5 |
110.936 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.445 |
|
C1 |
C3 |
H7 |
109.558 |
|
C1 |
C3 |
H8 |
111.306 |
|
C1 |
C3 |
H9 |
111.306 |
|
C1 |
C4 |
H10 |
110.022 |
|
C1 |
C4 |
H12 |
111.098 |
|
C1 |
C4 |
H13 |
111.237 |
|
C1 |
C5 |
H11 |
110.022 |
|
C1 |
C5 |
H14 |
111.098 |
|
C1 |
C5 |
H15 |
111.237 |
|
H7 |
C3 |
H8 |
108.092 |
|
H7 |
C3 |
H9 |
108.092 |
|
H8 |
C3 |
H9 |
108.375 |
|
H10 |
C4 |
H12 |
108.482 |
|
H10 |
C4 |
H13 |
107.788 |
|
H11 |
C5 |
H14 |
108.482 |
|
H11 |
C5 |
H15 |
107.788 |
|
H12 |
C4 |
H13 |
108.104 |
|
H14 |
C5 |
H15 |
108.104 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.