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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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N
B97D3/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0953 |
0.3795 |
0.2948 |
|
-2.1124 |
0.3043 |
0.2573 |
| S2 |
0.7690 |
-0.7267 |
-0.3162 |
|
-0.7355 |
-0.7646 |
-0.3062 |
| C3 |
-0.7304 |
0.1287 |
0.3682 |
|
0.7197 |
0.1672 |
0.3740 |
| C4 |
-0.9625 |
1.4985 |
-0.2670 |
|
0.9068 |
1.5276 |
-0.2952 |
| C5 |
-1.9219 |
-0.8071 |
0.1601 |
|
1.9496 |
-0.7261 |
0.2067 |
| H6 |
3.0440 |
-0.1102 |
0.0589 |
|
-3.0379 |
-0.2285 |
0.0227 |
| H7 |
2.0706 |
1.3560 |
-0.1969 |
|
-2.1191 |
1.2676 |
-0.2603 |
| H8 |
2.0232 |
0.5060 |
1.3800 |
|
-2.0605 |
0.4624 |
1.3395 |
| H9 |
-0.5495 |
0.2468 |
1.4447 |
|
0.5192 |
0.3067 |
1.4444 |
| H10 |
-0.1143 |
2.1719 |
-0.1092 |
|
0.0308 |
2.1710 |
-0.1666 |
| H11 |
-1.7644 |
-1.7712 |
0.6540 |
|
1.8230 |
-1.6822 |
0.7245 |
| H12 |
-1.1239 |
1.3983 |
-1.3462 |
|
1.0870 |
1.4051 |
-1.3691 |
| H13 |
-1.8499 |
1.9728 |
0.1735 |
|
1.7688 |
2.0482 |
0.1436 |
| H14 |
-2.8304 |
-0.3507 |
0.5710 |
|
2.8338 |
-0.2234 |
0.6167 |
| H15 |
-2.0911 |
-0.9903 |
-0.9077 |
|
2.1406 |
-0.9309 |
-0.8535 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8319 |
2.8378 |
3.3042 |
4.1910 |
1.0933 |
1.0936 |
1.0949 |
2.8870 |
2.8737 |
4.4331 |
3.7542 |
4.2565 |
4.9872 |
4.5659 |
| S2 |
1.8319 |
| 1.8569 |
2.8198 |
2.7339 |
2.3867 |
2.4589 |
2.4432 |
2.4055 |
3.0372 |
2.9069 |
3.0264 |
3.7928 |
3.7261 |
2.9324 |
| C3 |
2.8378 |
1.8569 |
|
1.5276 |
1.5293 |
3.7946 |
3.1099 |
2.9578 |
1.0980 |
2.1868 |
2.1818 |
2.1693 |
2.1661 |
2.1635 |
2.1752 |
| C4 |
3.3042 |
2.8198 |
1.5276 |
| 2.5335 |
4.3297 |
3.0373 |
3.5513 |
2.1604 |
1.0945 |
3.4903 |
1.0958 |
1.0984 |
2.7587 |
2.8068 |
| C5 |
4.1910 |
2.7339 |
1.5293 |
2.5335 |
| 5.0156 |
4.5549 |
4.3332 |
2.1551 |
3.4949 |
1.0946 |
2.7874 |
2.7809 |
1.0966 |
1.0966 |
| H6 |
1.0933 |
2.3867 |
3.7946 |
4.3297 |
5.0156 |
| 1.7784 |
1.7796 |
3.8679 |
3.9001 |
5.1219 |
4.6498 |
5.3200 |
5.9016 |
5.2988 |
| H7 |
1.0936 |
2.4589 |
3.1099 |
3.0373 |
4.5549 |
1.7784 |
| 1.7920 |
3.2848 |
2.3339 |
5.0211 |
3.3952 |
3.9860 |
5.2462 |
4.8301 |
| H8 |
1.0949 |
2.4432 |
2.9578 |
3.5513 |
4.3332 |
1.7796 |
1.7920 |
| 2.5865 |
3.0921 |
4.4787 |
4.2582 |
4.3137 |
4.9946 |
4.9396 |
| H9 |
2.8870 |
2.4055 |
1.0980 |
2.1604 |
2.1551 |
3.8679 |
3.2848 |
2.5865 |
| 2.5119 |
2.4847 |
3.0733 |
2.5072 |
2.5146 |
3.0726 |
| H10 |
2.8737 |
3.0372 |
2.1868 |
1.0945 |
3.4949 |
3.9001 |
2.3339 |
3.0921 |
2.5119 |
| 4.3421 |
1.7743 |
1.7698 |
3.7688 |
3.8138 |
| H11 |
4.4331 |
2.9069 |
2.1818 |
3.4903 |
1.0946 |
5.1219 |
5.0211 |
4.4787 |
2.4847 |
4.3421 |
| 3.8022 |
3.7757 |
1.7780 |
1.7764 |
| H12 |
3.7542 |
3.0264 |
2.1693 |
1.0958 |
2.7874 |
4.6498 |
3.3952 |
4.2582 |
3.0733 |
1.7743 |
3.8022 |
| 1.7795 |
3.1059 |
2.6140 |
| H13 |
4.2565 |
3.7928 |
2.1661 |
1.0984 |
2.7809 |
5.3200 |
3.9860 |
4.3137 |
2.5072 |
1.7698 |
3.7757 |
1.7795 |
| 2.5530 |
3.1634 |
| H14 |
4.9872 |
3.7261 |
2.1635 |
2.7587 |
1.0966 |
5.9016 |
5.2462 |
4.9946 |
2.5146 |
3.7688 |
1.7780 |
3.1059 |
2.5530 |
| 1.7727 |
| H15 |
4.5659 |
2.9324 |
2.1752 |
2.8068 |
1.0966 |
5.2988 |
4.8301 |
4.9396 |
3.0726 |
3.8138 |
1.7764 |
2.6140 |
3.1634 |
1.7727 |
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Maximum atom distance is 5.9016Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
C3 |
100.578 |
|
S2 |
C3 |
C4 |
112.484 |
|
S2 |
C3 |
C5 |
107.282 |
|
C4 |
C3 |
C5 |
111.946 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.611 |
|
S2 |
C1 |
H7 |
111.896 |
|
S2 |
C1 |
H8 |
110.648 |
|
S2 |
C3 |
H9 |
106.131 |
|
C3 |
C4 |
H10 |
111.962 |
|
C3 |
C4 |
H12 |
110.483 |
|
C3 |
C4 |
H13 |
110.073 |
|
C3 |
C5 |
H11 |
111.435 |
|
C3 |
C5 |
H14 |
109.864 |
|
C3 |
C5 |
H15 |
110.790 |
|
C4 |
C3 |
H9 |
109.649 |
|
C5 |
C3 |
H9 |
109.130 |
|
H6 |
C1 |
H7 |
108.814 |
|
H6 |
C1 |
H8 |
108.827 |
|
H7 |
C1 |
H8 |
109.931 |
|
H10 |
C4 |
H12 |
108.204 |
|
H10 |
C4 |
H13 |
107.613 |
|
H11 |
C5 |
H14 |
108.466 |
|
H11 |
C5 |
H15 |
108.326 |
|
H12 |
C4 |
H13 |
108.388 |
|
H14 |
C5 |
H15 |
107.856 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.