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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=FULL/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6281 |
0.6965 |
-0.0064 |
|
1.6580 |
0.6208 |
0.0396 |
S2 |
-0.4868 |
-0.7110 |
0.0153 |
|
0.4535 |
-0.7328 |
0.0058 |
S3 |
1.3524 |
0.2409 |
-0.0866 |
|
-1.3382 |
0.3049 |
-0.1040 |
H4 |
1.5453 |
0.4522 |
1.2173 |
|
-1.5453 |
0.4929 |
1.2014 |
H5 |
-1.4652 |
1.3131 |
-0.8840 |
|
1.5396 |
1.2656 |
-0.8248 |
H6 |
-2.6309 |
0.2782 |
-0.0454 |
|
2.6412 |
0.1579 |
0.0075 |
H7 |
-1.5310 |
1.2993 |
0.8910 |
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1.5718 |
1.2053 |
0.9501 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.8123 |
3.0162 |
3.4099 |
1.0849 |
1.0873 |
1.0854 |
S2 |
1.8123 |
| 2.0734 |
2.6319 |
2.4214 |
2.3621 |
2.4287 |
S3 |
3.0162 |
2.0734 |
| 1.3350 |
3.1184 |
3.9837 |
3.2233 |
H4 |
3.4099 |
2.6319 |
1.3350 |
| 3.7709 |
4.3664 |
3.2074 |
H5 |
1.0849 |
2.4214 |
3.1184 |
3.7709 |
| 1.7701 |
1.7763 |
H6 |
1.0873 |
2.3621 |
3.9837 |
4.3664 |
1.7701 |
| 1.7690 |
H7 |
1.0854 |
2.4287 |
3.2233 |
3.2074 |
1.7763 |
1.7690 |
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Maximum atom distance is 4.3664Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
101.623 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H5 |
110.888 |
|
S2 |
C1 |
H6 |
106.406 |
S2 |
C1 |
H7 |
111.412 |
|
S2 |
S3 |
H4 |
98.789 |
H5 |
C1 |
H6 |
109.158 |
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H5 |
C1 |
H7 |
109.863 |
H6 |
C1 |
H7 |
109.018 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.