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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
B1B95/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6068 |
0.7102 |
-0.0039 |
|
-1.5667 |
0.7946 |
-0.0173 |
| S2 |
-0.4933 |
-0.7267 |
0.0112 |
|
-0.5312 |
-0.6995 |
-0.0103 |
| S3 |
1.3505 |
0.2471 |
-0.0869 |
|
1.3630 |
0.1764 |
-0.0601 |
| H4 |
1.5131 |
0.3984 |
1.2562 |
|
1.5099 |
0.2952 |
1.2882 |
| H5 |
-1.4768 |
1.3277 |
-0.9029 |
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-1.3885 |
1.4200 |
-0.9025 |
| H6 |
-2.6373 |
0.3331 |
0.0045 |
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-2.6157 |
0.4729 |
-0.0328 |
| H7 |
-1.4732 |
1.3529 |
0.8774 |
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-1.4146 |
1.4138 |
0.8777 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8178 |
2.9945 |
3.3792 |
1.0984 |
1.0974 |
1.0989 |
| S2 |
1.8178 |
| 2.0875 |
2.6157 |
2.4542 |
2.3916 |
2.4567 |
| S3 |
2.9945 |
2.0875 |
| 1.3614 |
3.1348 |
3.9898 |
3.1821 |
| H4 |
3.3792 |
2.6157 |
1.3614 |
| 3.8032 |
4.3356 |
3.1579 |
| H5 |
1.0984 |
2.4542 |
3.1348 |
3.8032 |
| 1.7775 |
1.7804 |
| H6 |
1.0974 |
2.3916 |
3.9898 |
4.3356 |
1.7775 |
| 1.7768 |
| H7 |
1.0989 |
2.4567 |
3.1821 |
3.1579 |
1.7804 |
1.7768 |
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Maximum atom distance is 4.3356Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
S3 |
99.899 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
112.249 |
|
S2 |
C1 |
H6 |
107.672 |
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S2 |
C1 |
H7 |
112.407 |
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S2 |
S3 |
H4 |
96.369 |
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H5 |
C1 |
H6 |
108.096 |
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H5 |
C1 |
H7 |
108.250 |
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H6 |
C1 |
H7 |
107.999 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.