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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
QCISD(T)=FULL/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6340 |
0.6998 |
-0.0064 |
|
1.6639 |
0.6242 |
0.0406 |
S2 |
-0.4887 |
-0.7140 |
0.0155 |
|
0.4554 |
-0.7358 |
0.0056 |
S3 |
1.3572 |
0.2417 |
-0.0870 |
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-1.3430 |
0.3057 |
-0.1046 |
H4 |
1.5523 |
0.4550 |
1.2216 |
|
-1.5528 |
0.4948 |
1.2054 |
H5 |
-1.4665 |
1.3198 |
-0.8849 |
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1.5412 |
1.2731 |
-0.8244 |
H6 |
-2.6398 |
0.2799 |
-0.0498 |
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2.6502 |
0.1599 |
0.0040 |
H7 |
-1.5385 |
1.3018 |
0.8958 |
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1.5788 |
1.2071 |
0.9563 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.8196 |
3.0272 |
3.4235 |
1.0882 |
1.0908 |
1.0888 |
S2 |
1.8196 |
| 2.0811 |
2.6432 |
2.4296 |
2.3705 |
2.4373 |
S3 |
3.0272 |
2.0811 |
| 1.3401 |
3.1260 |
3.9974 |
3.2364 |
H4 |
3.4235 |
2.6432 |
1.3401 |
| 3.7813 |
4.3841 |
3.2212 |
H5 |
1.0882 |
2.4296 |
3.1260 |
3.7813 |
| 1.7764 |
1.7822 |
H6 |
1.0908 |
2.3705 |
3.9974 |
4.3841 |
1.7764 |
| 1.7752 |
H7 |
1.0888 |
2.4373 |
3.2364 |
3.2212 |
1.7822 |
1.7752 |
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Maximum atom distance is 4.3841Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
101.588 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H5 |
110.821 |
|
S2 |
C1 |
H6 |
106.364 |
S2 |
C1 |
H7 |
111.371 |
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S2 |
S3 |
H4 |
98.866 |
H5 |
C1 |
H6 |
109.218 |
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H5 |
C1 |
H7 |
109.902 |
H6 |
C1 |
H7 |
109.071 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.