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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
CID/cc-pCVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6286 |
0.6806 |
-0.0055 |
|
-1.5943 |
0.7574 |
-0.0176 |
| S2 |
-0.4725 |
-0.7009 |
0.0146 |
|
-0.5053 |
-0.6778 |
-0.0081 |
| S3 |
1.3388 |
0.2421 |
-0.0866 |
|
1.3501 |
0.1797 |
-0.0594 |
| H4 |
1.5397 |
0.4404 |
1.2144 |
|
1.5375 |
0.3414 |
1.2487 |
| H5 |
-1.4853 |
1.2853 |
-0.8891 |
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-1.4071 |
1.3727 |
-0.8856 |
| H6 |
-2.6209 |
0.2457 |
-0.0249 |
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-2.6055 |
0.3708 |
-0.0626 |
| H7 |
-1.5227 |
1.2865 |
0.8830 |
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-1.4752 |
1.3391 |
0.8853 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8016 |
3.0008 |
3.4036 |
1.0802 |
1.0835 |
1.0806 |
| S2 |
1.8016 |
| 2.0446 |
2.6060 |
2.4057 |
2.3480 |
2.4097 |
| S3 |
3.0008 |
2.0446 |
| 1.3313 |
3.1157 |
3.9602 |
3.1967 |
| H4 |
3.4036 |
2.6060 |
1.3313 |
| 3.7801 |
4.3457 |
3.1944 |
| H5 |
1.0802 |
2.4057 |
3.1157 |
3.7801 |
| 1.7656 |
1.7725 |
| H6 |
1.0835 |
2.3480 |
3.9602 |
4.3457 |
1.7656 |
| 1.7646 |
| H7 |
1.0806 |
2.4097 |
3.1967 |
3.1944 |
1.7725 |
1.7646 |
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Maximum atom distance is 4.3457Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
S3 |
102.373 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.686 |
|
S2 |
C1 |
H6 |
106.263 |
|
S2 |
C1 |
H7 |
110.966 |
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S2 |
S3 |
H4 |
98.861 |
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H5 |
C1 |
H6 |
109.364 |
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H5 |
C1 |
H7 |
110.222 |
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H6 |
C1 |
H7 |
109.244 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.