|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
BLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6162 |
0.0000 |
|
0.0000 |
0.0000 |
0.6162 |
| S2 |
-0.9734 |
-1.0844 |
0.0000 |
|
0.6851 |
-0.6915 |
-1.0844 |
| H3 |
-0.8396 |
1.3317 |
0.0000 |
|
0.5909 |
-0.5965 |
1.3317 |
| H4 |
0.1632 |
-1.8941 |
0.0000 |
|
-0.1149 |
0.1160 |
-1.8941 |
| C5 |
0.8303 |
0.7744 |
1.2887 |
|
0.3312 |
1.4968 |
0.7744 |
| C6 |
0.8303 |
0.7744 |
-1.2887 |
|
-1.4999 |
-0.3171 |
0.7744 |
| H7 |
1.6416 |
0.0263 |
1.3333 |
|
-0.2081 |
2.1046 |
0.0263 |
| H8 |
1.6416 |
0.0263 |
-1.3333 |
|
-2.1025 |
0.2279 |
0.0263 |
| H9 |
1.2968 |
1.7773 |
1.3152 |
|
0.0217 |
1.8469 |
1.7773 |
| H10 |
0.2052 |
0.6581 |
2.1872 |
|
1.4094 |
1.6851 |
0.6581 |
| H11 |
0.2052 |
0.6581 |
-2.1872 |
|
-1.6983 |
-1.3935 |
0.6581 |
| H12 |
1.2968 |
1.7773 |
-1.3152 |
|
-1.8470 |
-0.0043 |
1.7773 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.9595 |
1.1031 |
2.5156 |
1.5411 |
1.5411 |
2.1956 |
2.1956 |
2.1817 |
2.1972 |
2.1972 |
2.1817 |
| S2 |
1.9595 |
| 2.4198 |
1.3955 |
2.8930 |
2.8930 |
3.1384 |
3.1384 |
3.8824 |
3.0347 |
3.0347 |
3.8824 |
| H3 |
1.1031 |
2.4198 |
| 3.3781 |
2.1817 |
2.1817 |
3.1045 |
3.1045 |
2.5481 |
2.5158 |
2.5158 |
2.5481 |
| H4 |
2.5156 |
1.3955 |
3.3781 |
| 3.0375 |
3.0375 |
2.7661 |
2.7661 |
4.0613 |
3.3614 |
3.3614 |
4.0613 |
| C5 |
1.5411 |
2.8930 |
2.1817 |
3.0375 |
| 2.5774 |
1.1044 |
2.8447 |
1.1064 |
1.1007 |
3.5336 |
2.8291 |
| C6 |
1.5411 |
2.8930 |
2.1817 |
3.0375 |
2.5774 |
| 2.8447 |
1.1044 |
2.8291 |
3.5336 |
1.1007 |
1.1064 |
| H7 |
2.1956 |
3.1384 |
3.1045 |
2.7661 |
1.1044 |
2.8447 |
| 2.6666 |
1.7846 |
1.7865 |
3.8544 |
3.1936 |
| H8 |
2.1956 |
3.1384 |
3.1045 |
2.7661 |
2.8447 |
1.1044 |
2.6666 |
| 3.1936 |
3.8544 |
1.7865 |
1.7846 |
| H9 |
2.1817 |
3.8824 |
2.5481 |
4.0613 |
1.1064 |
2.8291 |
1.7846 |
3.1936 |
| 1.7902 |
3.8356 |
2.6305 |
| H10 |
2.1972 |
3.0347 |
2.5158 |
3.3614 |
1.1007 |
3.5336 |
1.7865 |
3.8544 |
1.7902 |
| 4.3745 |
3.8356 |
| H11 |
2.1972 |
3.0347 |
2.5158 |
3.3614 |
3.5336 |
1.1007 |
3.8544 |
1.7865 |
3.8356 |
4.3745 |
| 1.7902 |
| H12 |
2.1817 |
3.8824 |
2.5481 |
4.0613 |
2.8291 |
1.1064 |
3.1936 |
1.7846 |
2.6305 |
3.8356 |
1.7902 |
|
Maximum atom distance is 4.3745Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
110.897 |
|
S2 |
C1 |
C6 |
110.897 |
|
C5 |
C1 |
C6 |
113.480 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
95.678 |
|
C1 |
C5 |
H7 |
111.103 |
|
C1 |
C5 |
H9 |
109.891 |
|
C1 |
C5 |
H10 |
111.456 |
|
C1 |
C6 |
H8 |
111.103 |
|
C1 |
C6 |
H11 |
111.456 |
|
C1 |
C6 |
H12 |
109.891 |
|
S2 |
C1 |
H3 |
100.650 |
|
H3 |
C1 |
C5 |
110.091 |
|
H3 |
C1 |
C6 |
110.091 |
|
H7 |
C5 |
H9 |
107.651 |
|
H7 |
C5 |
H10 |
108.218 |
|
H8 |
C6 |
H11 |
108.218 |
|
H8 |
C6 |
H12 |
107.651 |
|
H9 |
C5 |
H10 |
108.399 |
|
H11 |
C6 |
H12 |
108.399 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.