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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4234 |
0.3661 |
0.0000 |
|
-0.2943 |
0.3044 |
0.3661 |
| S2 |
0.0576 |
-1.4116 |
0.0000 |
|
0.0401 |
-0.0414 |
-1.4116 |
| H3 |
-1.5294 |
0.3653 |
0.0000 |
|
-1.0629 |
1.0996 |
0.3653 |
| H4 |
1.3946 |
-1.1506 |
0.0000 |
|
0.9693 |
-1.0027 |
-1.1506 |
| C5 |
0.0576 |
1.1139 |
1.2862 |
|
0.9648 |
0.8525 |
1.1139 |
| C6 |
0.0576 |
1.1139 |
-1.2862 |
|
-0.8847 |
-0.9353 |
1.1139 |
| H7 |
1.1576 |
1.1424 |
1.3323 |
|
1.7625 |
0.0936 |
1.1424 |
| H8 |
1.1576 |
1.1424 |
-1.3323 |
|
-0.1534 |
-1.7583 |
1.1424 |
| H9 |
-0.3127 |
2.1515 |
1.2873 |
|
0.7082 |
1.1195 |
2.1515 |
| H10 |
-0.3143 |
0.6101 |
2.1915 |
|
1.3572 |
1.7491 |
0.6101 |
| H11 |
-0.3143 |
0.6101 |
-2.1915 |
|
-1.7941 |
-1.2971 |
0.6101 |
| H12 |
-0.3127 |
2.1515 |
-1.2873 |
|
-1.1428 |
-0.6698 |
2.1515 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8417 |
1.1060 |
2.3676 |
1.5636 |
1.5636 |
2.2084 |
2.2084 |
2.2038 |
2.2077 |
2.2077 |
2.2038 |
| S2 |
1.8417 |
| 2.3824 |
1.3622 |
2.8342 |
2.8342 |
3.0835 |
3.0835 |
3.8065 |
3.0047 |
3.0047 |
3.8065 |
| H3 |
1.1060 |
2.3824 |
| 3.2936 |
2.1756 |
2.1756 |
3.0982 |
3.0982 |
2.5155 |
2.5177 |
2.5177 |
2.5155 |
| H4 |
2.3676 |
1.3622 |
3.2936 |
| 2.9274 |
2.9274 |
2.6625 |
2.6625 |
3.9339 |
3.2898 |
3.2898 |
3.9339 |
| C5 |
1.5636 |
2.8342 |
2.1756 |
2.9274 |
| 2.5723 |
1.1013 |
2.8402 |
1.1017 |
1.1008 |
3.5336 |
2.7993 |
| C6 |
1.5636 |
2.8342 |
2.1756 |
2.9274 |
2.5723 |
| 2.8402 |
1.1013 |
2.7993 |
3.5336 |
1.1008 |
1.1017 |
| H7 |
2.2084 |
3.0835 |
3.0982 |
2.6625 |
1.1013 |
2.8402 |
| 2.6645 |
1.7838 |
1.7856 |
3.8557 |
3.1689 |
| H8 |
2.2084 |
3.0835 |
3.0982 |
2.6625 |
2.8402 |
1.1013 |
2.6645 |
| 3.1689 |
3.8557 |
1.7856 |
1.7838 |
| H9 |
2.2038 |
3.8065 |
2.5155 |
3.9339 |
1.1017 |
2.7993 |
1.7838 |
3.1689 |
| 1.7870 |
3.8049 |
2.5745 |
| H10 |
2.2077 |
3.0047 |
2.5177 |
3.2898 |
1.1008 |
3.5336 |
1.7856 |
3.8557 |
1.7870 |
| 4.3829 |
3.8049 |
| H11 |
2.2077 |
3.0047 |
2.5177 |
3.2898 |
3.5336 |
1.1008 |
3.8557 |
1.7856 |
3.8049 |
4.3829 |
| 1.7870 |
| H12 |
2.2038 |
3.8065 |
2.5155 |
3.9339 |
2.7993 |
1.1017 |
3.1689 |
1.7838 |
2.5745 |
3.8049 |
1.7870 |
|
Maximum atom distance is 4.3829Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
112.412 |
|
S2 |
C1 |
C6 |
112.412 |
|
C5 |
C1 |
C6 |
110.689 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
94.092 |
|
C1 |
C5 |
H7 |
110.739 |
|
C1 |
C5 |
H9 |
110.353 |
|
C1 |
C5 |
H10 |
110.713 |
|
C1 |
C6 |
H8 |
110.739 |
|
C1 |
C6 |
H11 |
110.713 |
|
C1 |
C6 |
H12 |
110.353 |
|
S2 |
C1 |
H3 |
105.097 |
|
H3 |
C1 |
C5 |
107.940 |
|
H3 |
C1 |
C6 |
107.940 |
|
H7 |
C5 |
H9 |
108.136 |
|
H7 |
C5 |
H10 |
108.358 |
|
H8 |
C6 |
H11 |
108.358 |
|
H8 |
C6 |
H12 |
108.136 |
|
H9 |
C5 |
H10 |
108.458 |
|
H11 |
C6 |
H12 |
108.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.