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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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3440 |
-0.0079 |
0.0000 |
|
-0.3440 |
-0.0058 |
0.0000 |
| S2 |
-1.4982 |
0.0905 |
0.0000 |
|
1.5006 |
-0.0308 |
0.0000 |
| C3 |
0.8322 |
1.4414 |
0.0000 |
|
-0.7742 |
-1.4734 |
0.0000 |
| C4 |
0.8322 |
-0.7294 |
1.2545 |
|
-0.8606 |
0.6957 |
1.2545 |
| C5 |
0.8322 |
-0.7294 |
-1.2545 |
|
-0.8606 |
0.6957 |
-1.2545 |
| H6 |
-1.7238 |
-1.2314 |
0.0000 |
|
1.6735 |
1.2990 |
0.0000 |
| H7 |
1.9240 |
1.4582 |
0.0000 |
|
-1.8645 |
-1.5336 |
0.0000 |
| H8 |
0.4821 |
1.9737 |
-0.8852 |
|
-0.4032 |
-1.9914 |
-0.8852 |
| H9 |
0.4821 |
1.9737 |
0.8852 |
|
-0.4032 |
-1.9914 |
0.8852 |
| H10 |
1.9252 |
-0.7533 |
1.2672 |
|
-1.9537 |
0.6761 |
1.2672 |
| H11 |
1.9252 |
-0.7533 |
-1.2672 |
|
-1.9537 |
0.6761 |
-1.2672 |
| H12 |
0.4848 |
-0.2237 |
2.1549 |
|
-0.4933 |
0.2042 |
2.1549 |
| H13 |
0.4715 |
-1.7588 |
1.2795 |
|
-0.5411 |
1.7386 |
1.2795 |
| H14 |
0.4848 |
-0.2237 |
-2.1549 |
|
-0.4933 |
0.2042 |
-2.1549 |
| H15 |
0.4715 |
-1.7588 |
-1.2795 |
|
-0.5411 |
1.7386 |
-1.2795 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8448 |
1.5293 |
1.5273 |
1.5273 |
2.4027 |
2.1555 |
2.1747 |
2.1747 |
2.1592 |
2.1592 |
2.1702 |
2.1724 |
2.1702 |
2.1724 |
| S2 |
1.8448 |
| 2.6937 |
2.7707 |
2.7707 |
1.3410 |
3.6854 |
2.8726 |
2.8726 |
3.7467 |
3.7467 |
2.9453 |
2.9895 |
2.9453 |
2.9895 |
| C3 |
1.5293 |
2.6937 |
| 2.5072 |
2.5072 |
3.6983 |
1.0919 |
1.0906 |
1.0906 |
2.7600 |
2.7600 |
2.7453 |
3.4653 |
2.7453 |
3.4653 |
| C4 |
1.5273 |
2.7707 |
2.5072 |
| 2.5090 |
2.8912 |
2.7479 |
3.4652 |
2.7506 |
1.0933 |
2.7485 |
1.0895 |
1.0911 |
3.4641 |
2.7588 |
| C5 |
1.5273 |
2.7707 |
2.5072 |
2.5090 |
| 2.8912 |
2.7479 |
2.7506 |
3.4652 |
2.7485 |
1.0933 |
3.4641 |
2.7588 |
1.0895 |
1.0911 |
| H6 |
2.4027 |
1.3410 |
3.6983 |
2.8912 |
2.8912 |
| 4.5322 |
3.9903 |
3.9903 |
3.8923 |
3.8923 |
3.2461 |
2.5952 |
3.2461 |
2.5952 |
| H7 |
2.1555 |
3.6854 |
1.0919 |
2.7479 |
2.7479 |
4.5322 |
| 1.7687 |
1.7687 |
2.5489 |
2.5489 |
3.0893 |
3.7545 |
3.0893 |
3.7545 |
| H8 |
2.1747 |
2.8726 |
1.0906 |
3.4652 |
2.7506 |
3.9903 |
1.7687 |
| 1.7704 |
3.7620 |
3.1089 |
3.7511 |
4.3148 |
2.5379 |
3.7533 |
| H9 |
2.1747 |
2.8726 |
1.0906 |
2.7506 |
3.4652 |
3.9903 |
1.7687 |
1.7704 |
| 3.1089 |
3.7620 |
2.5379 |
3.7533 |
3.7511 |
4.3148 |
| H10 |
2.1592 |
3.7467 |
2.7600 |
1.0933 |
2.7485 |
3.8923 |
2.5489 |
3.7620 |
3.1089 |
| 2.5345 |
1.7729 |
1.7676 |
3.7505 |
3.1000 |
| H11 |
2.1592 |
3.7467 |
2.7600 |
2.7485 |
1.0933 |
3.8923 |
2.5489 |
3.1089 |
3.7620 |
2.5345 |
| 3.7505 |
3.1000 |
1.7729 |
1.7676 |
| H12 |
2.1702 |
2.9453 |
2.7453 |
1.0895 |
3.4641 |
3.2461 |
3.0893 |
3.7511 |
2.5379 |
1.7729 |
3.7505 |
| 1.7672 |
4.3098 |
3.7619 |
| H13 |
2.1724 |
2.9895 |
3.4653 |
1.0911 |
2.7588 |
2.5952 |
3.7545 |
4.3148 |
3.7533 |
1.7676 |
3.1000 |
1.7672 |
| 3.7619 |
2.5591 |
| H14 |
2.1702 |
2.9453 |
2.7453 |
3.4641 |
1.0895 |
3.2461 |
3.0893 |
2.5379 |
3.7511 |
3.7505 |
1.7729 |
4.3098 |
3.7619 |
| 1.7672 |
| H15 |
2.1724 |
2.9895 |
3.4653 |
2.7588 |
1.0911 |
2.5952 |
3.7545 |
3.7533 |
4.3148 |
3.1000 |
1.7676 |
3.7619 |
2.5591 |
1.7672 |
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Maximum atom distance is 4.5322Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.561 |
|
S2 |
C1 |
C4 |
110.147 |
|
S2 |
C1 |
C5 |
110.147 |
|
C3 |
C1 |
C4 |
110.219 |
|
C3 |
C1 |
C5 |
110.219 |
|
C4 |
C1 |
C5 |
110.443 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.628 |
|
C1 |
C3 |
H7 |
109.500 |
|
C1 |
C3 |
H8 |
111.104 |
|
C1 |
C3 |
H9 |
111.104 |
|
C1 |
C4 |
H10 |
109.849 |
|
C1 |
C4 |
H12 |
110.953 |
|
C1 |
C4 |
H13 |
111.032 |
|
C1 |
C5 |
H11 |
109.849 |
|
C1 |
C5 |
H14 |
110.953 |
|
C1 |
C5 |
H15 |
111.032 |
|
H7 |
C3 |
H8 |
108.267 |
|
H7 |
C3 |
H9 |
108.267 |
|
H8 |
C3 |
H9 |
108.509 |
|
H10 |
C4 |
H12 |
108.620 |
|
H10 |
C4 |
H13 |
108.031 |
|
H11 |
C5 |
H14 |
108.620 |
|
H11 |
C5 |
H15 |
108.031 |
|
H12 |
C4 |
H13 |
108.269 |
|
H14 |
C5 |
H15 |
108.269 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.