|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SSH (Hydrogen methyl disulfide)
1A C1
1910171554
InChI=1S/CH4S2/c1-3-2/h2H,1H3 INChIKey=KFLNNVFDKSNGBW-UHFFFAOYSA-N
B3LYP/cc-pV(T+d)Z
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6630 |
0.6777 |
-0.0052 |
|
-1.6299 |
0.7536 |
-0.0175 |
S2 |
-0.4727 |
-0.7014 |
0.0151 |
|
-0.5045 |
-0.6790 |
-0.0080 |
S3 |
1.3575 |
0.2449 |
-0.0880 |
|
1.3686 |
0.1839 |
-0.0603 |
H4 |
1.5724 |
0.4460 |
1.2280 |
|
1.5696 |
0.3469 |
1.2631 |
H5 |
-1.5230 |
1.2944 |
-0.8892 |
|
-1.4465 |
1.3819 |
-0.8854 |
H6 |
-2.6504 |
0.2157 |
-0.0384 |
|
-2.6367 |
0.3385 |
-0.0771 |
H7 |
-1.5778 |
1.2808 |
0.8957 |
|
-1.5329 |
1.3330 |
0.8977 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.8218 |
3.0524 |
3.4702 |
1.0870 |
1.0907 |
1.0875 |
S2 |
1.8218 |
| 2.0630 |
2.6401 |
2.4299 |
2.3636 |
2.4343 |
S3 |
3.0524 |
2.0630 |
| 1.3484 |
3.1687 |
4.0084 |
3.2645 |
H4 |
3.4702 |
2.6401 |
1.3484 |
| 3.8450 |
4.4147 |
3.2759 |
H5 |
1.0870 |
2.4299 |
3.1687 |
3.8450 |
| 1.7773 |
1.7858 |
H6 |
1.0907 |
2.3636 |
4.0084 |
4.4147 |
1.7773 |
| 1.7769 |
H7 |
1.0875 |
2.4343 |
3.2645 |
3.2759 |
1.7858 |
1.7769 |
|
Maximum atom distance is 4.4147Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
103.406 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H5 |
110.760 |
|
S2 |
C1 |
H6 |
105.739 |
S2 |
C1 |
H7 |
111.067 |
|
S2 |
S3 |
H4 |
99.268 |
H5 |
C1 |
H6 |
109.397 |
|
H5 |
C1 |
H7 |
110.425 |
H6 |
C1 |
H7 |
109.332 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.