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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
BLYP/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6952 |
0.6986 |
-0.0055 |
|
-1.6614 |
0.7755 |
-0.0179 |
S2 |
-0.4928 |
-0.7155 |
0.0156 |
|
-0.5251 |
-0.6923 |
-0.0080 |
S3 |
1.3934 |
0.2466 |
-0.0892 |
|
1.4045 |
0.1843 |
-0.0611 |
H4 |
1.6132 |
0.4543 |
1.2453 |
|
1.6105 |
0.3538 |
1.2810 |
H5 |
-1.5499 |
1.3195 |
-0.8988 |
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-1.4725 |
1.4077 |
-0.8950 |
H6 |
-2.6916 |
0.2309 |
-0.0411 |
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-2.6772 |
0.3548 |
-0.0799 |
H7 |
-1.6092 |
1.3059 |
0.9055 |
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-1.5636 |
1.3590 |
0.9073 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.8563 |
3.1226 |
3.5454 |
1.0976 |
1.1013 |
1.0982 |
S2 |
1.8563 |
| 2.1200 |
2.7049 |
2.4687 |
2.3945 |
2.4747 |
S3 |
3.1226 |
2.1200 |
| 1.3684 |
3.2356 |
4.0853 |
3.3357 |
H4 |
3.5454 |
2.7049 |
1.3684 |
| 3.9180 |
4.4985 |
3.3503 |
H5 |
1.0976 |
2.4687 |
3.2356 |
3.9180 |
| 1.7956 |
1.8053 |
H6 |
1.1013 |
2.3945 |
4.0853 |
4.4985 |
1.7956 |
| 1.7953 |
H7 |
1.0982 |
2.4747 |
3.3357 |
3.3503 |
1.8053 |
1.7953 |
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Maximum atom distance is 4.4985Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
103.299 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H5 |
110.755 |
|
S2 |
C1 |
H6 |
105.244 |
S2 |
C1 |
H7 |
111.172 |
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S2 |
S3 |
H4 |
99.418 |
H5 |
C1 |
H6 |
109.496 |
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H5 |
C1 |
H7 |
110.601 |
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.