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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B2PLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6993 |
0.7722 |
-0.0009 |
|
1.7317 |
0.6947 |
0.0495 |
| S2 |
-0.5676 |
-0.7480 |
0.0100 |
|
0.5334 |
-0.7728 |
0.0000 |
| S3 |
1.4611 |
0.2417 |
-0.0881 |
|
-1.4470 |
0.3094 |
-0.1072 |
| H4 |
1.6704 |
0.3656 |
1.2712 |
|
-1.6760 |
0.4075 |
1.2510 |
| H5 |
-1.4923 |
1.3775 |
-0.8817 |
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1.5684 |
1.3312 |
-0.8185 |
| H6 |
-2.7152 |
0.3735 |
-0.0466 |
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2.7296 |
0.2521 |
0.0109 |
| H7 |
-1.5629 |
1.3508 |
0.9117 |
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1.6042 |
1.2552 |
0.9745 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8952 |
3.2058 |
3.6248 |
1.0887 |
1.0923 |
1.0891 |
| S2 |
1.8952 |
| 2.2593 |
2.7999 |
2.4835 |
2.4235 |
2.4917 |
| S3 |
3.2058 |
2.2593 |
| 1.3809 |
3.2623 |
4.1786 |
3.3726 |
| H4 |
3.6248 |
2.7999 |
1.3809 |
| 3.9576 |
4.5794 |
3.3992 |
| H5 |
1.0887 |
2.4835 |
3.2623 |
3.9576 |
| 1.7891 |
1.7950 |
| H6 |
1.0923 |
2.4235 |
4.1786 |
4.5794 |
1.7891 |
| 1.7892 |
| H7 |
1.0891 |
2.4917 |
3.3726 |
3.3992 |
1.7950 |
1.7892 |
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Maximum atom distance is 4.5794Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
S3 |
100.637 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
109.699 |
|
S2 |
C1 |
H6 |
105.245 |
|
S2 |
C1 |
H7 |
110.279 |
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S2 |
S3 |
H4 |
97.625 |
|
H5 |
C1 |
H6 |
110.234 |
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H5 |
C1 |
H7 |
111.019 |
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H6 |
C1 |
H7 |
110.211 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.