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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
HF/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5660 |
0.0000 |
|
0.3937 |
0.0000 |
0.4067 |
| S2 |
-1.0040 |
-0.9655 |
0.0000 |
|
-1.3930 |
0.0000 |
0.0047 |
| H3 |
-0.7386 |
1.3584 |
0.0000 |
|
0.4143 |
0.0000 |
1.4897 |
| H4 |
0.0095 |
-1.8249 |
0.0000 |
|
-1.2625 |
0.0000 |
-1.3177 |
| C5 |
0.8607 |
0.6854 |
1.2695 |
|
1.0952 |
1.2695 |
-0.1063 |
| C6 |
0.8607 |
0.6854 |
-1.2695 |
|
1.0952 |
-1.2695 |
-0.1063 |
| H7 |
1.5972 |
-0.1102 |
1.3015 |
|
1.0708 |
1.3015 |
-1.1902 |
| H8 |
1.5972 |
-0.1102 |
-1.3015 |
|
1.0708 |
-1.3015 |
-1.1902 |
| H9 |
1.3863 |
1.6348 |
1.2731 |
|
2.1331 |
1.2731 |
0.2102 |
| H10 |
0.2489 |
0.6224 |
2.1597 |
|
0.6118 |
2.1597 |
0.2740 |
| H11 |
0.2489 |
0.6224 |
-2.1597 |
|
0.6118 |
-2.1597 |
0.2740 |
| H12 |
1.3863 |
1.6348 |
-1.2731 |
|
2.1331 |
-1.2731 |
0.2102 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8313 |
1.0832 |
2.3909 |
1.5384 |
1.5384 |
2.1684 |
2.1684 |
2.1644 |
2.1747 |
2.1747 |
2.1644 |
| S2 |
1.8313 |
| 2.3390 |
1.3288 |
2.7954 |
2.7954 |
3.0318 |
3.0318 |
3.7545 |
2.9590 |
2.9590 |
3.7545 |
| H3 |
1.0832 |
2.3390 |
| 3.2700 |
2.1499 |
2.1499 |
3.0506 |
3.0506 |
2.4924 |
2.4862 |
2.4862 |
2.4924 |
| H4 |
2.3909 |
1.3288 |
3.2700 |
| 2.9390 |
2.9390 |
2.6748 |
2.6748 |
3.9351 |
3.2728 |
3.2728 |
3.9351 |
| C5 |
1.5384 |
2.7954 |
2.1499 |
2.9390 |
| 2.5389 |
1.0846 |
2.7902 |
1.0851 |
1.0820 |
3.4839 |
2.7644 |
| C6 |
1.5384 |
2.7954 |
2.1499 |
2.9390 |
2.5389 |
| 2.7902 |
1.0846 |
2.7644 |
3.4839 |
1.0820 |
1.0851 |
| H7 |
2.1684 |
3.0318 |
3.0506 |
2.6748 |
1.0846 |
2.7902 |
| 2.6029 |
1.7579 |
1.7582 |
3.7861 |
3.1173 |
| H8 |
2.1684 |
3.0318 |
3.0506 |
2.6748 |
2.7902 |
1.0846 |
2.6029 |
| 3.1173 |
3.7861 |
1.7582 |
1.7579 |
| H9 |
2.1644 |
3.7545 |
2.4924 |
3.9351 |
1.0851 |
2.7644 |
1.7579 |
3.1173 |
| 1.7620 |
3.7554 |
2.5462 |
| H10 |
2.1747 |
2.9590 |
2.4862 |
3.2728 |
1.0820 |
3.4839 |
1.7582 |
3.7861 |
1.7620 |
| 4.3194 |
3.7554 |
| H11 |
2.1747 |
2.9590 |
2.4862 |
3.2728 |
3.4839 |
1.0820 |
3.7861 |
1.7582 |
3.7554 |
4.3194 |
| 1.7620 |
| H12 |
2.1644 |
3.7545 |
2.4924 |
3.9351 |
2.7644 |
1.0851 |
3.1173 |
1.7579 |
2.5462 |
3.7554 |
1.7620 |
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Maximum atom distance is 4.3194Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.818 |
|
S2 |
C1 |
C6 |
111.818 |
|
C5 |
C1 |
C6 |
111.216 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
97.045 |
|
C1 |
C5 |
H7 |
110.322 |
|
C1 |
C5 |
H9 |
109.977 |
|
C1 |
C5 |
H10 |
110.981 |
|
C1 |
C6 |
H8 |
110.322 |
|
C1 |
C6 |
H11 |
110.981 |
|
C1 |
C6 |
H12 |
109.977 |
|
S2 |
C1 |
H3 |
103.766 |
|
H3 |
C1 |
C5 |
108.947 |
|
H3 |
C1 |
C6 |
108.947 |
|
H7 |
C5 |
H9 |
108.229 |
|
H7 |
C5 |
H10 |
108.478 |
|
H8 |
C6 |
H11 |
108.478 |
|
H8 |
C6 |
H12 |
108.229 |
|
H9 |
C5 |
H10 |
108.787 |
|
H11 |
C6 |
H12 |
108.787 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.