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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
wB97X-D/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6377 |
0.6967 |
-0.0060 |
|
1.6705 |
0.6127 |
0.0389 |
| S2 |
-0.4887 |
-0.7100 |
0.0152 |
|
0.4520 |
-0.7340 |
0.0070 |
| S3 |
1.3593 |
0.2409 |
-0.0875 |
|
-1.3436 |
0.3115 |
-0.1055 |
| H4 |
1.5560 |
0.4471 |
1.2295 |
|
-1.5541 |
0.4975 |
1.2124 |
| H5 |
-1.4802 |
1.3115 |
-0.8915 |
|
1.5606 |
1.2545 |
-0.8345 |
| H6 |
-2.6401 |
0.2648 |
-0.0406 |
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2.6504 |
0.1314 |
0.0116 |
| H7 |
-1.5379 |
1.3012 |
0.8954 |
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1.5845 |
1.2010 |
0.9523 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8164 |
3.0325 |
3.4334 |
1.0894 |
1.0921 |
1.0899 |
| S2 |
1.8164 |
| 2.0808 |
2.6447 |
2.4272 |
2.3626 |
2.4331 |
| S3 |
3.0325 |
2.0808 |
| 1.3475 |
3.1392 |
3.9997 |
3.2379 |
| H4 |
3.4334 |
2.6447 |
1.3475 |
| 3.8032 |
4.3879 |
3.2270 |
| H5 |
1.0894 |
2.4272 |
3.1392 |
3.8032 |
| 1.7790 |
1.7878 |
| H6 |
1.0921 |
2.3626 |
3.9997 |
4.3879 |
1.7790 |
| 1.7791 |
| H7 |
1.0899 |
2.4331 |
3.2379 |
3.2270 |
1.7878 |
1.7791 |
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Maximum atom distance is 4.3879Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
S3 |
101.964 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.796 |
|
S2 |
C1 |
H6 |
105.945 |
|
S2 |
C1 |
H7 |
111.222 |
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S2 |
S3 |
H4 |
98.704 |
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H5 |
C1 |
H6 |
109.277 |
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H5 |
C1 |
H7 |
110.243 |
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H6 |
C1 |
H7 |
109.245 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.