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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4128 |
0.3975 |
0.0000 |
|
0.0179 |
0.4124 |
0.3975 |
| S2 |
0.0547 |
-1.4151 |
0.0000 |
|
-0.0024 |
-0.0546 |
-1.4151 |
| H3 |
-1.5145 |
0.3395 |
0.0000 |
|
0.0655 |
1.5131 |
0.3395 |
| H4 |
1.4010 |
-1.2251 |
0.0000 |
|
-0.0606 |
-1.3997 |
-1.2251 |
| C5 |
0.0547 |
1.1119 |
1.2821 |
|
1.2786 |
-0.1101 |
1.1119 |
| C6 |
0.0547 |
1.1119 |
-1.2821 |
|
-1.2833 |
0.0008 |
1.1119 |
| H7 |
1.1555 |
1.1477 |
1.3327 |
|
1.2815 |
-1.2120 |
1.1477 |
| H8 |
1.1555 |
1.1477 |
-1.3327 |
|
-1.3815 |
-1.0967 |
1.1477 |
| H9 |
-0.3152 |
2.1519 |
1.2952 |
|
1.3076 |
0.2589 |
2.1519 |
| H10 |
-0.3110 |
0.5999 |
2.1834 |
|
2.1949 |
0.2163 |
0.5999 |
| H11 |
-0.3110 |
0.5999 |
-2.1834 |
|
-2.1679 |
0.4052 |
0.5999 |
| H12 |
-0.3152 |
2.1519 |
-1.2952 |
|
-1.2803 |
0.3709 |
2.1519 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8718 |
1.1033 |
2.4336 |
1.5404 |
1.5404 |
2.1905 |
2.1905 |
2.1829 |
2.1952 |
2.1952 |
2.1829 |
| S2 |
1.8718 |
| 2.3540 |
1.3596 |
2.8336 |
2.8336 |
3.0912 |
3.0912 |
3.8128 |
2.9936 |
2.9936 |
3.8128 |
| H3 |
1.1033 |
2.3540 |
| 3.3088 |
2.1686 |
2.1686 |
3.0916 |
3.0916 |
2.5299 |
2.5067 |
2.5067 |
2.5299 |
| H4 |
2.4336 |
1.3596 |
3.3088 |
| 2.9863 |
2.9863 |
2.7325 |
2.7325 |
4.0033 |
3.3210 |
3.3210 |
4.0033 |
| C5 |
1.5404 |
2.8336 |
2.1686 |
2.9863 |
| 2.5643 |
1.1025 |
2.8373 |
1.1039 |
1.0992 |
3.5222 |
2.8037 |
| C6 |
1.5404 |
2.8336 |
2.1686 |
2.9863 |
2.5643 |
| 2.8373 |
1.1025 |
2.8037 |
3.5222 |
1.0992 |
1.1039 |
| H7 |
2.1905 |
3.0912 |
3.0916 |
2.7325 |
1.1025 |
2.8373 |
| 2.6655 |
1.7812 |
1.7817 |
3.8489 |
3.1744 |
| H8 |
2.1905 |
3.0912 |
3.0916 |
2.7325 |
2.8373 |
1.1025 |
2.6655 |
| 3.1744 |
3.8489 |
1.7817 |
1.7812 |
| H9 |
2.1829 |
3.8128 |
2.5299 |
4.0033 |
1.1039 |
2.8037 |
1.7812 |
3.1744 |
| 1.7882 |
3.8091 |
2.5904 |
| H10 |
2.1952 |
2.9936 |
2.5067 |
3.3210 |
1.0992 |
3.5222 |
1.7817 |
3.8489 |
1.7882 |
| 4.3669 |
3.8091 |
| H11 |
2.1952 |
2.9936 |
2.5067 |
3.3210 |
3.5222 |
1.0992 |
3.8489 |
1.7817 |
3.8091 |
4.3669 |
| 1.7882 |
| H12 |
2.1829 |
3.8128 |
2.5299 |
4.0033 |
2.8037 |
1.1039 |
3.1744 |
1.7812 |
2.5904 |
3.8091 |
1.7882 |
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Maximum atom distance is 4.3669Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.919 |
|
S2 |
C1 |
C6 |
111.919 |
|
C5 |
C1 |
C6 |
112.681 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
96.430 |
|
C1 |
C5 |
H7 |
110.870 |
|
C1 |
C5 |
H9 |
110.188 |
|
C1 |
C5 |
H10 |
111.440 |
|
C1 |
C6 |
H8 |
110.870 |
|
C1 |
C6 |
H11 |
111.440 |
|
C1 |
C6 |
H12 |
110.188 |
|
S2 |
C1 |
H3 |
101.451 |
|
H3 |
C1 |
C5 |
109.112 |
|
H3 |
C1 |
C6 |
109.112 |
|
H7 |
C5 |
H9 |
107.662 |
|
H7 |
C5 |
H10 |
108.040 |
|
H8 |
C6 |
H11 |
108.040 |
|
H8 |
C6 |
H12 |
107.662 |
|
H9 |
C5 |
H10 |
108.519 |
|
H11 |
C6 |
H12 |
108.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.