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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6707 |
0.6876 |
-0.0058 |
|
-1.6370 |
0.7641 |
-0.0180 |
| S2 |
-0.4821 |
-0.7085 |
0.0166 |
|
-0.5143 |
-0.6856 |
-0.0075 |
| S3 |
1.3705 |
0.2443 |
-0.0896 |
|
1.3816 |
0.1826 |
-0.0613 |
| H4 |
1.5982 |
0.4638 |
1.2421 |
|
1.5956 |
0.3623 |
1.2786 |
| H5 |
-1.5215 |
1.3173 |
-0.8956 |
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-1.4435 |
1.4055 |
-0.8908 |
| H6 |
-2.6714 |
0.2248 |
-0.0522 |
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-2.6570 |
0.3491 |
-0.0915 |
| H7 |
-1.5961 |
1.2948 |
0.9095 |
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-1.5508 |
1.3471 |
0.9118 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8337 |
3.0745 |
3.5061 |
1.1003 |
1.1036 |
1.1009 |
| S2 |
1.8337 |
| 2.0860 |
2.6840 |
2.4528 |
2.3810 |
2.4600 |
| S3 |
3.0745 |
2.0860 |
| 1.3688 |
3.1882 |
4.0422 |
3.3019 |
| H4 |
3.5061 |
2.6840 |
1.3688 |
| 3.8769 |
4.4679 |
3.3173 |
| H5 |
1.1003 |
2.4528 |
3.1882 |
3.8769 |
| 1.7965 |
1.8067 |
| H6 |
1.1036 |
2.3810 |
4.0422 |
4.4679 |
1.7965 |
| 1.7961 |
| H7 |
1.1009 |
2.4600 |
3.3019 |
3.3173 |
1.8067 |
1.7961 |
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Maximum atom distance is 4.4679Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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C1 |
S2 |
S3 |
103.137 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H5 |
110.962 |
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S2 |
C1 |
H6 |
105.605 |
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S2 |
C1 |
H7 |
111.463 |
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S2 |
S3 |
H4 |
99.872 |
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H5 |
C1 |
H6 |
109.206 |
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H5 |
C1 |
H7 |
110.335 |
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H6 |
C1 |
H7 |
109.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.