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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0935 |
0.3726 |
0.2738 |
|
-2.1097 |
0.2998 |
0.2362 |
| S2 |
0.7628 |
-0.7245 |
-0.2988 |
|
-0.7307 |
-0.7608 |
-0.2888 |
| C3 |
-0.7263 |
0.1240 |
0.3668 |
|
0.7159 |
0.1614 |
0.3727 |
| C4 |
-0.9546 |
1.5010 |
-0.2545 |
|
0.9008 |
1.5289 |
-0.2830 |
| C5 |
-1.9206 |
-0.8033 |
0.1417 |
|
1.9474 |
-0.7254 |
0.1887 |
| H6 |
3.0301 |
-0.1014 |
-0.0124 |
|
-3.0236 |
-0.2171 |
-0.0491 |
| H7 |
2.0446 |
1.3546 |
-0.1929 |
|
-2.0913 |
1.2701 |
-0.2566 |
| H8 |
2.0735 |
0.4772 |
1.3582 |
|
-2.1089 |
0.4341 |
1.3175 |
| H9 |
-0.5644 |
0.2356 |
1.4412 |
|
0.5347 |
0.2955 |
1.4414 |
| H10 |
-0.1076 |
2.1669 |
-0.0921 |
|
0.0270 |
2.1662 |
-0.1499 |
| H11 |
-1.7743 |
-1.7668 |
0.6287 |
|
1.8307 |
-1.6804 |
0.6999 |
| H12 |
-1.1170 |
1.4149 |
-1.3293 |
|
1.0814 |
1.4202 |
-1.3529 |
| H13 |
-1.8348 |
1.9720 |
0.1899 |
|
1.7562 |
2.0449 |
0.1598 |
| H14 |
-2.8258 |
-0.3473 |
0.5457 |
|
2.8289 |
-0.2246 |
0.5918 |
| H15 |
-2.0812 |
-0.9800 |
-0.9232 |
|
2.1294 |
-0.9244 |
-0.8688 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8171 |
2.8323 |
3.2929 |
4.1849 |
1.0881 |
1.0884 |
1.0896 |
2.9061 |
2.8632 |
4.4342 |
3.7368 |
4.2422 |
4.9791 |
4.5486 |
| S2 |
1.8171 |
| 1.8386 |
2.8114 |
2.7205 |
2.3686 |
2.4447 |
2.4305 |
2.3897 |
3.0266 |
2.8955 |
3.0287 |
3.7760 |
3.7059 |
2.9229 |
| C3 |
2.8323 |
1.8386 |
|
1.5278 |
1.5287 |
3.7822 |
3.0831 |
2.9910 |
1.0922 |
2.1833 |
2.1776 |
2.1670 |
2.1622 |
2.1591 |
2.1722 |
| C4 |
3.2929 |
2.8114 |
1.5278 |
| 2.5298 |
4.3016 |
3.0034 |
3.5802 |
2.1514 |
1.0896 |
3.4828 |
1.0904 |
1.0928 |
2.7492 |
2.8056 |
| C5 |
4.1849 |
2.7205 |
1.5287 |
2.5298 |
| 5.0026 |
4.5268 |
4.3672 |
2.1465 |
3.4877 |
1.0894 |
2.7803 |
2.7771 |
1.0911 |
1.0913 |
| H6 |
1.0881 |
2.3686 |
3.7822 |
4.3016 |
5.0026 |
| 1.7675 |
1.7687 |
3.8918 |
3.8725 |
5.1250 |
4.6078 |
5.2922 |
5.8875 |
5.2655 |
| H7 |
1.0884 |
2.4447 |
3.0831 |
3.0034 |
4.5268 |
1.7675 |
| 1.7824 |
3.2755 |
2.3025 |
5.0002 |
3.3602 |
3.9468 |
5.2118 |
4.7964 |
| H8 |
1.0896 |
2.4305 |
2.9910 |
3.5802 |
4.3672 |
1.7687 |
1.7824 |
| 2.6502 |
3.1170 |
4.5136 |
4.2757 |
4.3444 |
5.0341 |
4.9587 |
| H9 |
2.9061 |
2.3897 |
1.0922 |
2.1514 |
2.1465 |
3.8918 |
3.2755 |
2.6502 |
| 2.5079 |
2.4766 |
3.0613 |
2.4889 |
2.5011 |
3.0608 |
| H10 |
2.8632 |
3.0266 |
2.1833 |
1.0896 |
3.4877 |
3.8725 |
2.3025 |
3.1170 |
2.5079 |
| 4.3326 |
1.7650 |
1.7610 |
3.7573 |
3.8064 |
| H11 |
4.4342 |
2.8955 |
2.1776 |
3.4828 |
1.0894 |
5.1250 |
5.0002 |
4.5136 |
2.4766 |
4.3326 |
| 3.7932 |
3.7649 |
1.7684 |
1.7668 |
| H12 |
3.7368 |
3.0287 |
2.1670 |
1.0904 |
2.7803 |
4.6078 |
3.3602 |
4.2757 |
3.0613 |
1.7650 |
3.7932 |
| 1.7703 |
3.0888 |
2.6134 |
| H13 |
4.2422 |
3.7760 |
2.1622 |
1.0928 |
2.7771 |
5.2922 |
3.9468 |
4.3444 |
2.4889 |
1.7610 |
3.7649 |
1.7703 |
| 2.5472 |
3.1645 |
| H14 |
4.9791 |
3.7059 |
2.1591 |
2.7492 |
1.0911 |
5.8875 |
5.2118 |
5.0341 |
2.5011 |
3.7573 |
1.7684 |
3.0888 |
2.5472 |
| 1.7641 |
| H15 |
4.5486 |
2.9229 |
2.1722 |
2.8056 |
1.0913 |
5.2655 |
4.7964 |
4.9587 |
3.0608 |
3.8064 |
1.7668 |
2.6134 |
3.1645 |
1.7641 |
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Maximum atom distance is 5.8875Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
C3 |
101.560 |
|
S2 |
C3 |
C4 |
112.935 |
|
S2 |
C3 |
C5 |
107.429 |
|
C4 |
C3 |
C5 |
111.722 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.523 |
|
S2 |
C1 |
H7 |
112.130 |
|
S2 |
C1 |
H8 |
110.985 |
|
S2 |
C3 |
H9 |
106.447 |
|
C3 |
C4 |
H10 |
111.967 |
|
C3 |
C4 |
H12 |
110.606 |
|
C3 |
C4 |
H13 |
110.087 |
|
C3 |
C5 |
H11 |
111.449 |
|
C3 |
C5 |
H14 |
109.882 |
|
C3 |
C5 |
H15 |
110.905 |
|
C4 |
C3 |
H9 |
109.274 |
|
C5 |
C3 |
H9 |
108.826 |
|
H6 |
C1 |
H7 |
108.600 |
|
H6 |
C1 |
H8 |
108.626 |
|
H7 |
C1 |
H8 |
109.840 |
|
H10 |
C4 |
H12 |
108.117 |
|
H10 |
C4 |
H13 |
107.584 |
|
H11 |
C5 |
H14 |
108.392 |
|
H11 |
C5 |
H15 |
108.228 |
|
H12 |
C4 |
H13 |
108.355 |
|
H14 |
C5 |
H15 |
107.875 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.