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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
HF/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6406 |
0.6907 |
-0.0052 |
|
1.6728 |
0.6073 |
0.0391 |
| S2 |
-0.4840 |
-0.7060 |
0.0145 |
|
0.4479 |
-0.7296 |
0.0067 |
| S3 |
1.3552 |
0.2417 |
-0.0866 |
|
-1.3397 |
0.3113 |
-0.1045 |
| H4 |
1.5623 |
0.4379 |
1.2148 |
|
-1.5607 |
0.4890 |
1.1972 |
| H5 |
-1.4935 |
1.2946 |
-0.8890 |
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1.5723 |
1.2372 |
-0.8331 |
| H6 |
-2.6330 |
0.2559 |
-0.0253 |
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2.6425 |
0.1239 |
0.0262 |
| H7 |
-1.5322 |
1.2964 |
0.8837 |
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1.5783 |
1.1981 |
0.9396 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8135 |
3.0303 |
3.4367 |
1.0806 |
1.0836 |
1.0811 |
| S2 |
1.8135 |
| 2.0715 |
2.6337 |
2.4162 |
2.3548 |
2.4216 |
| S3 |
3.0303 |
2.0715 |
| 1.3323 |
3.1413 |
3.9887 |
3.2235 |
| H4 |
3.4367 |
2.6337 |
1.3323 |
| 3.8076 |
4.3785 |
3.2284 |
| H5 |
1.0806 |
2.4162 |
3.1413 |
3.8076 |
| 1.7673 |
1.7731 |
| H6 |
1.0836 |
2.3548 |
3.9887 |
4.3785 |
1.7673 |
| 1.7665 |
| H7 |
1.0811 |
2.4216 |
3.2235 |
3.2284 |
1.7731 |
1.7665 |
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Maximum atom distance is 4.3785Å
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 |
102.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.644 |
|
S2 |
C1 |
H6 |
105.982 |
|
S2 |
C1 |
H7 |
111.020 |
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S2 |
S3 |
H4 |
99.075 |
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H5 |
C1 |
H6 |
109.492 |
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H5 |
C1 |
H7 |
110.221 |
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H6 |
C1 |
H7 |
109.382 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.