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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 CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4544 |
0.3464 |
0.0000 |
|
0.3661 |
0.0000 |
-0.4386 |
| S2 |
0.0688 |
-1.3091 |
0.0000 |
|
-1.3109 |
0.0000 |
0.0109 |
| H3 |
-1.4937 |
0.3593 |
0.0000 |
|
0.4249 |
0.0000 |
-1.4764 |
| H4 |
1.1807 |
-1.2672 |
0.0000 |
|
-1.3181 |
0.0000 |
1.1237 |
| C5 |
0.0688 |
1.0444 |
1.2406 |
|
1.0403 |
1.2406 |
0.1148 |
| C6 |
0.0688 |
1.0444 |
-1.2406 |
|
1.0403 |
-1.2406 |
0.1148 |
| H7 |
1.1147 |
1.0205 |
1.2391 |
|
0.9703 |
1.2391 |
1.1586 |
| H8 |
1.1147 |
1.0205 |
-1.2391 |
|
0.9703 |
-1.2391 |
1.1586 |
| H9 |
-0.2612 |
2.0447 |
1.2508 |
|
2.0543 |
1.2508 |
-0.1707 |
| H10 |
-0.2968 |
0.5565 |
2.1060 |
|
0.5691 |
2.1060 |
-0.2719 |
| H11 |
-0.2968 |
0.5565 |
-2.1060 |
|
0.5691 |
-2.1060 |
-0.2719 |
| H12 |
-0.2612 |
2.0447 |
-1.2508 |
|
2.0543 |
-1.2508 |
-0.1707 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.7362 |
1.0395 |
2.2972 |
1.5166 |
1.5166 |
2.1099 |
2.1099 |
2.1181 |
2.1224 |
2.1224 |
2.1181 |
| S2 |
1.7362 |
| 2.2858 |
1.1128 |
2.6605 |
2.6605 |
2.8384 |
2.8384 |
3.5947 |
2.8372 |
2.8372 |
3.5947 |
| H3 |
1.0395 |
2.2858 |
| 3.1302 |
2.1095 |
2.1095 |
2.9625 |
2.9625 |
2.4340 |
2.4305 |
2.4305 |
2.4340 |
| H4 |
2.2972 |
1.1128 |
3.1302 |
| 2.8494 |
2.8494 |
2.6026 |
2.6026 |
3.8226 |
3.1535 |
3.1535 |
3.8226 |
| C5 |
1.5166 |
2.6605 |
2.1095 |
2.8494 |
| 2.4813 |
1.0462 |
2.6914 |
1.0534 |
1.0586 |
3.4018 |
2.7050 |
| C6 |
1.5166 |
2.6605 |
2.1095 |
2.8494 |
2.4813 |
| 2.6914 |
1.0462 |
2.7050 |
3.4018 |
1.0586 |
1.0534 |
| H7 |
2.1099 |
2.8384 |
2.9625 |
2.6026 |
1.0462 |
2.6914 |
| 2.4782 |
1.7153 |
1.7202 |
3.6603 |
3.0235 |
| H8 |
2.1099 |
2.8384 |
2.9625 |
2.6026 |
2.6914 |
1.0462 |
2.4782 |
| 3.0235 |
3.6603 |
1.7202 |
1.7153 |
| H9 |
2.1181 |
3.5947 |
2.4340 |
3.8226 |
1.0534 |
2.7050 |
1.7153 |
3.0235 |
| 1.7168 |
3.6722 |
2.5017 |
| H10 |
2.1224 |
2.8372 |
2.4305 |
3.1535 |
1.0586 |
3.4018 |
1.7202 |
3.6603 |
1.7168 |
| 4.2121 |
3.6722 |
| H11 |
2.1224 |
2.8372 |
2.4305 |
3.1535 |
3.4018 |
1.0586 |
3.6603 |
1.7202 |
3.6722 |
4.2121 |
| 1.7168 |
| H12 |
2.1181 |
3.5947 |
2.4340 |
3.8226 |
2.7050 |
1.0534 |
3.0235 |
1.7153 |
2.5017 |
3.6722 |
1.7168 |
|
Maximum atom distance is 4.2121Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
109.567 |
|
S2 |
C1 |
C6 |
109.567 |
|
C5 |
C1 |
C6 |
109.779 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
105.377 |
|
C1 |
C5 |
H7 |
109.461 |
|
C1 |
C5 |
H9 |
109.690 |
|
C1 |
C5 |
H10 |
109.728 |
|
C1 |
C6 |
H8 |
109.461 |
|
C1 |
C6 |
H11 |
109.728 |
|
C1 |
C6 |
H12 |
109.690 |
|
S2 |
C1 |
H3 |
108.249 |
|
H3 |
C1 |
C5 |
109.827 |
|
H3 |
C1 |
C6 |
109.827 |
|
H7 |
C5 |
H9 |
109.560 |
|
H7 |
C5 |
H10 |
109.627 |
|
H8 |
C6 |
H11 |
109.627 |
|
H8 |
C6 |
H12 |
109.560 |
|
H9 |
C5 |
H10 |
108.760 |
|
H11 |
C6 |
H12 |
108.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.