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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6651 |
0.6822 |
-0.0048 |
|
-1.6317 |
0.7584 |
-0.0174 |
| S2 |
-0.4759 |
-0.7041 |
0.0151 |
|
-0.5079 |
-0.6815 |
-0.0082 |
| S3 |
1.3616 |
0.2452 |
-0.0889 |
|
1.3728 |
0.1838 |
-0.0609 |
| H4 |
1.5782 |
0.4431 |
1.2427 |
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1.5748 |
0.3433 |
1.2782 |
| H5 |
-1.5167 |
1.3056 |
-0.8933 |
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-1.4393 |
1.3930 |
-0.8894 |
| H6 |
-2.6599 |
0.2164 |
-0.0468 |
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-2.6459 |
0.3401 |
-0.0862 |
| H7 |
-1.5826 |
1.2840 |
0.9074 |
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-1.5378 |
1.3363 |
0.9090 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8266 |
3.0593 |
3.4832 |
1.0955 |
1.0993 |
1.0959 |
| S2 |
1.8266 |
| 2.0709 |
2.6538 |
2.4388 |
2.3709 |
2.4441 |
| S3 |
3.0593 |
2.0709 |
| 1.3636 |
3.1712 |
4.0219 |
3.2773 |
| H4 |
3.4832 |
2.6538 |
1.3636 |
| 3.8582 |
4.4358 |
3.2880 |
| H5 |
1.0955 |
2.4388 |
3.1712 |
3.8582 |
| 1.7916 |
1.8020 |
| H6 |
1.0993 |
2.3709 |
4.0219 |
4.4358 |
1.7916 |
| 1.7919 |
| H7 |
1.0959 |
2.4441 |
3.2773 |
3.2880 |
1.8020 |
1.7919 |
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Maximum atom distance is 4.4358Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
S2 |
S3 |
103.250 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.644 |
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S2 |
C1 |
H6 |
105.542 |
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S2 |
C1 |
H7 |
111.017 |
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S2 |
S3 |
H4 |
99.114 |
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H5 |
C1 |
H6 |
109.436 |
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H5 |
C1 |
H7 |
110.637 |
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H6 |
C1 |
H7 |
109.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.