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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
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6344 |
0.6944 |
-0.0054 |
|
-1.5989 |
0.7726 |
-0.0177 |
| S2 |
-0.4843 |
-0.7110 |
0.0152 |
|
-0.5181 |
-0.6869 |
-0.0080 |
| S3 |
1.3526 |
0.2425 |
-0.0878 |
|
1.3640 |
0.1785 |
-0.0602 |
| H4 |
1.5651 |
0.4466 |
1.2278 |
|
1.5630 |
0.3452 |
1.2628 |
| H5 |
-1.4770 |
1.3117 |
-0.8905 |
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-1.3965 |
1.3995 |
-0.8868 |
| H6 |
-2.6414 |
0.2696 |
-0.0377 |
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-2.6243 |
0.3978 |
-0.0758 |
| H7 |
-1.5332 |
1.3027 |
0.8947 |
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-1.4843 |
1.3569 |
0.8967 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8161 |
3.0222 |
3.4379 |
1.0906 |
1.0933 |
1.0911 |
| S2 |
1.8161 |
| 2.0722 |
2.6477 |
2.4284 |
2.3701 |
2.4350 |
| S3 |
3.0222 |
2.0722 |
| 1.3482 |
3.1296 |
3.9944 |
3.2276 |
| H4 |
3.4379 |
2.6477 |
1.3482 |
| 3.8066 |
4.3963 |
3.2316 |
| H5 |
1.0906 |
2.4284 |
3.1296 |
3.8066 |
| 1.7801 |
1.7862 |
| H6 |
1.0933 |
2.3701 |
3.9944 |
4.3963 |
1.7801 |
| 1.7790 |
| H7 |
1.0911 |
2.4350 |
3.2276 |
3.2316 |
1.7862 |
1.7790 |
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Maximum atom distance is 4.3963Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
S3 |
101.815 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.845 |
|
S2 |
C1 |
H6 |
106.437 |
|
S2 |
C1 |
H7 |
111.307 |
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S2 |
S3 |
H4 |
99.259 |
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H5 |
C1 |
H6 |
109.195 |
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H5 |
C1 |
H7 |
109.909 |
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H6 |
C1 |
H7 |
109.055 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.