|
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
PBEPBE/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6645 |
0.6821 |
-0.0052 |
|
1.6925 |
0.6079 |
0.0422 |
S2 |
-0.4752 |
-0.7045 |
0.0153 |
|
0.4436 |
-0.7250 |
0.0052 |
S3 |
1.3609 |
0.2453 |
-0.0890 |
|
-1.3470 |
0.3074 |
-0.1065 |
H4 |
1.5749 |
0.4468 |
1.2428 |
|
-1.5770 |
0.4840 |
1.2262 |
H5 |
-1.5162 |
1.3057 |
-0.8936 |
|
1.5883 |
1.2599 |
-0.8320 |
H6 |
-2.6598 |
0.2172 |
-0.0468 |
|
2.6671 |
0.1006 |
0.0059 |
H7 |
-1.5822 |
1.2847 |
0.9067 |
|
1.6195 |
1.1900 |
0.9680 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.8269 |
3.0579 |
3.4795 |
1.0955 |
1.0993 |
1.0961 |
S2 |
1.8269 |
| 2.0699 |
2.6524 |
2.4394 |
2.3718 |
2.4448 |
S3 |
3.0579 |
2.0699 |
| 1.3638 |
3.1701 |
4.0210 |
3.2762 |
H4 |
3.4795 |
2.6524 |
1.3638 |
| 3.8545 |
4.4327 |
3.2837 |
H5 |
1.0955 |
2.4394 |
3.1701 |
3.8545 |
| 1.7916 |
1.8016 |
H6 |
1.0993 |
2.3718 |
4.0210 |
4.4327 |
1.7916 |
| 1.7917 |
H7 |
1.0961 |
2.4448 |
3.2762 |
3.2837 |
1.8016 |
1.7917 |
|
Maximum atom distance is 4.4327Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
103.213 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H5 |
110.669 |
|
S2 |
C1 |
H6 |
105.589 |
S2 |
C1 |
H7 |
111.045 |
|
S2 |
S3 |
H4 |
99.078 |
H5 |
C1 |
H6 |
109.426 |
|
H5 |
C1 |
H7 |
110.586 |
H6 |
C1 |
H7 |
109.392 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.