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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0840 |
0.3674 |
0.2859 |
|
-2.1004 |
0.2938 |
0.2486 |
| S2 |
0.7597 |
-0.7176 |
-0.3099 |
|
-0.7271 |
-0.7549 |
-0.2994 |
| C3 |
-0.7246 |
0.1268 |
0.3659 |
|
0.7140 |
0.1649 |
0.3716 |
| C4 |
-0.9529 |
1.4951 |
-0.2589 |
|
0.8981 |
1.5233 |
-0.2885 |
| C5 |
-1.9101 |
-0.8053 |
0.1516 |
|
1.9374 |
-0.7259 |
0.1988 |
| H6 |
3.0290 |
-0.1263 |
0.0346 |
|
-3.0220 |
-0.2431 |
-0.0009 |
| H7 |
2.0635 |
1.3487 |
-0.2015 |
|
-2.1109 |
1.2613 |
-0.2660 |
| H8 |
2.0306 |
0.4871 |
1.3751 |
|
-2.0669 |
0.4455 |
1.3345 |
| H9 |
-0.5507 |
0.2405 |
1.4460 |
|
0.5208 |
0.3015 |
1.4456 |
| H10 |
-0.1005 |
2.1650 |
-0.0979 |
|
0.0183 |
2.1638 |
-0.1574 |
| H11 |
-1.7527 |
-1.7717 |
0.6444 |
|
1.8105 |
-1.6837 |
0.7165 |
| H12 |
-1.1175 |
1.4031 |
-1.3398 |
|
1.0812 |
1.4080 |
-1.3642 |
| H13 |
-1.8371 |
1.9719 |
0.1877 |
|
1.7569 |
2.0463 |
0.1559 |
| H14 |
-2.8224 |
-0.3522 |
0.5611 |
|
2.8257 |
-0.2265 |
0.6072 |
| H15 |
-2.0757 |
-0.9875 |
-0.9185 |
|
2.1249 |
-0.9310 |
-0.8635 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8128 |
2.8200 |
3.2850 |
4.1649 |
1.0954 |
1.0958 |
1.0970 |
2.8816 |
2.8549 |
4.4073 |
3.7370 |
4.2378 |
4.9665 |
4.5376 |
| S2 |
1.8128 |
| 1.8365 |
2.7985 |
2.7108 |
2.3702 |
2.4457 |
2.4302 |
2.3913 |
3.0157 |
2.8869 |
3.0136 |
3.7715 |
3.7045 |
2.9125 |
| C3 |
2.8200 |
1.8365 |
|
1.5214 |
1.5232 |
3.7767 |
3.0966 |
2.9562 |
1.0998 |
2.1815 |
2.1768 |
2.1663 |
2.1619 |
2.1606 |
2.1719 |
| C4 |
3.2850 |
2.7985 |
1.5214 |
| 2.5252 |
4.3093 |
3.0205 |
3.5478 |
2.1546 |
1.0961 |
3.4824 |
1.0972 |
1.0994 |
2.7532 |
2.8034 |
| C5 |
4.1649 |
2.7108 |
1.5232 |
2.5252 |
| 4.9869 |
4.5337 |
4.3239 |
2.1487 |
3.4871 |
1.0961 |
2.7802 |
2.7784 |
1.0978 |
1.0981 |
| H6 |
1.0954 |
2.3702 |
3.7767 |
4.3093 |
4.9869 |
| 1.7786 |
1.7804 |
3.8653 |
3.8809 |
5.0935 |
4.6283 |
5.3014 |
5.8793 |
5.2639 |
| H7 |
1.0958 |
2.4457 |
3.0966 |
3.0205 |
4.5337 |
1.7786 |
| 1.7970 |
3.2828 |
2.3152 |
5.0016 |
3.3790 |
3.9692 |
5.2294 |
4.8068 |
| H8 |
1.0970 |
2.4302 |
2.9562 |
3.5478 |
4.3239 |
1.7804 |
1.7970 |
| 2.5940 |
3.0865 |
4.4665 |
4.2568 |
4.3097 |
4.9918 |
4.9292 |
| H9 |
2.8816 |
2.3913 |
1.0998 |
2.1546 |
2.1487 |
3.8653 |
3.2828 |
2.5940 |
| 2.5080 |
2.4771 |
3.0714 |
2.4972 |
2.5089 |
3.0699 |
| H10 |
2.8549 |
3.0157 |
2.1815 |
1.0961 |
3.4871 |
3.8809 |
2.3152 |
3.0865 |
2.5080 |
| 4.3334 |
1.7769 |
1.7705 |
3.7656 |
3.8097 |
| H11 |
4.4073 |
2.8869 |
2.1768 |
3.4824 |
1.0961 |
5.0935 |
5.0016 |
4.4665 |
2.4771 |
4.3334 |
| 3.7973 |
3.7723 |
1.7793 |
1.7782 |
| H12 |
3.7370 |
3.0136 |
2.1663 |
1.0972 |
2.7802 |
4.6283 |
3.3790 |
4.2568 |
3.0714 |
1.7769 |
3.7973 |
| 1.7818 |
3.0986 |
2.6097 |
| H13 |
4.2378 |
3.7715 |
2.1619 |
1.0994 |
2.7784 |
5.3014 |
3.9692 |
4.3097 |
2.4972 |
1.7705 |
3.7723 |
1.7818 |
| 2.5518 |
3.1684 |
| H14 |
4.9665 |
3.7045 |
2.1606 |
2.7532 |
1.0978 |
5.8793 |
5.2294 |
4.9918 |
2.5089 |
3.7656 |
1.7793 |
3.0986 |
2.5518 |
| 1.7750 |
| H15 |
4.5376 |
2.9125 |
2.1719 |
2.8034 |
1.0981 |
5.2639 |
4.8068 |
4.9292 |
3.0699 |
3.8097 |
1.7782 |
2.6097 |
3.1684 |
1.7750 |
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Maximum atom distance is 5.8793Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
C3 |
101.201 |
|
S2 |
C3 |
C4 |
112.559 |
|
S2 |
C3 |
C5 |
107.211 |
|
C4 |
C3 |
C5 |
112.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.559 |
|
S2 |
C1 |
H7 |
112.092 |
|
S2 |
C1 |
H8 |
110.859 |
|
S2 |
C3 |
H9 |
106.328 |
|
C3 |
C4 |
H10 |
111.881 |
|
C3 |
C4 |
H12 |
110.590 |
|
C3 |
C4 |
H13 |
110.117 |
|
C3 |
C5 |
H11 |
111.374 |
|
C3 |
C5 |
H14 |
109.982 |
|
C3 |
C5 |
H15 |
110.858 |
|
C4 |
C3 |
H9 |
109.514 |
|
C5 |
C3 |
H9 |
108.935 |
|
H6 |
C1 |
H7 |
108.525 |
|
H6 |
C1 |
H8 |
108.599 |
|
H7 |
C1 |
H8 |
110.061 |
|
H10 |
C4 |
H12 |
108.219 |
|
H10 |
C4 |
H13 |
107.498 |
|
H11 |
C5 |
H14 |
108.388 |
|
H11 |
C5 |
H15 |
108.271 |
|
H12 |
C4 |
H13 |
108.415 |
|
H14 |
C5 |
H15 |
107.859 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.