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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 CH3SSH (Hydrogen methyl disulfide)
1A C1
1910171554
InChI=1S/CH4S2/c1-3-2/h2H,1H3 INChIKey=KFLNNVFDKSNGBW-UHFFFAOYSA-N
B3LYPultrafine/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6648 |
0.6849 |
-0.0050 |
|
1.6931 |
0.6100 |
0.0415 |
| S2 |
-0.4791 |
-0.7052 |
0.0147 |
|
0.4472 |
-0.7260 |
0.0051 |
| S3 |
1.3642 |
0.2450 |
-0.0880 |
|
-1.3502 |
0.3076 |
-0.1054 |
| H4 |
1.5753 |
0.4404 |
1.2324 |
|
-1.5770 |
0.4795 |
1.2156 |
| H5 |
-1.5216 |
1.2981 |
-0.8907 |
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1.5936 |
1.2506 |
-0.8307 |
| H6 |
-2.6544 |
0.2280 |
-0.0351 |
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2.6621 |
0.1104 |
0.0170 |
| H7 |
-1.5724 |
1.2883 |
0.8948 |
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1.6108 |
1.1945 |
0.9546 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8272 |
3.0619 |
3.4769 |
1.0868 |
1.0904 |
1.0873 |
| S2 |
1.8272 |
| 2.0763 |
2.6487 |
2.4331 |
2.3676 |
2.4380 |
| S3 |
3.0619 |
2.0763 |
| 1.3514 |
3.1751 |
4.0190 |
3.2677 |
| H4 |
3.4769 |
2.6487 |
1.3514 |
| 3.8516 |
4.4207 |
3.2773 |
| H5 |
1.0868 |
2.4331 |
3.1751 |
3.8516 |
| 1.7777 |
1.7862 |
| H6 |
1.0904 |
2.3676 |
4.0190 |
4.4207 |
1.7777 |
| 1.7776 |
| H7 |
1.0873 |
2.4380 |
3.2677 |
3.2773 |
1.7862 |
1.7776 |
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Maximum atom distance is 4.4207Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
S3 |
103.142 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.645 |
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S2 |
C1 |
H6 |
105.691 |
|
S2 |
C1 |
H7 |
110.987 |
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S2 |
S3 |
H4 |
99.006 |
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H5 |
C1 |
H6 |
109.476 |
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H5 |
C1 |
H7 |
110.495 |
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H6 |
C1 |
H7 |
109.424 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.