|
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 CH3SSSCH3 (dimethyl trisulfide)
1A C2
1910171554
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 INChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N
HF/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.0732 |
|
0.0000 |
0.0000 |
1.0732 |
| S2 |
0.0000 |
1.6581 |
-0.1639 |
|
1.5143 |
0.6755 |
-0.1639 |
| S3 |
0.0000 |
-1.6581 |
-0.1639 |
|
-1.5143 |
-0.6755 |
-0.1639 |
| C4 |
1.7474 |
1.7906 |
-0.6283 |
|
0.9234 |
2.3253 |
-0.6283 |
| C5 |
-1.7474 |
-1.7906 |
-0.6283 |
|
-0.9234 |
-2.3253 |
-0.6283 |
| H6 |
1.8335 |
2.6784 |
-1.2411 |
|
1.6991 |
2.7656 |
-1.2411 |
| H7 |
-1.8335 |
-2.6784 |
-1.2411 |
|
-1.6991 |
-2.7656 |
-1.2411 |
| H8 |
2.3662 |
1.8972 |
0.2496 |
|
0.7687 |
2.9338 |
0.2496 |
| H9 |
2.0554 |
0.9297 |
-1.2026 |
|
0.0117 |
2.2559 |
-1.2026 |
| H10 |
-2.3662 |
-1.8972 |
0.2496 |
|
-0.7687 |
-2.9338 |
0.2496 |
| H11 |
-2.0554 |
-0.9297 |
-1.2026 |
|
-0.0117 |
-2.2559 |
-1.2026 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 2.0687 |
2.0687 |
3.0257 |
3.0257 |
3.9864 |
3.9864 |
3.1427 |
3.2044 |
3.1427 |
3.2044 |
| S2 |
2.0687 |
| 3.3163 |
1.8129 |
3.8940 |
2.3586 |
4.8298 |
2.4139 |
2.4154 |
4.2907 |
3.4642 |
| S3 |
2.0687 |
3.3163 |
| 3.8940 |
1.8129 |
4.8298 |
2.3586 |
4.2907 |
3.4642 |
2.4139 |
2.4154 |
| C4 |
3.0257 |
1.8129 |
3.8940 |
| 5.0039 |
1.0821 |
5.7593 |
1.0793 |
1.0797 |
5.5940 |
4.7108 |
| C5 |
3.0257 |
3.8940 |
1.8129 |
5.0039 |
| 5.7593 |
1.0821 |
5.5940 |
4.7108 |
1.0793 |
1.0797 |
| H6 |
3.9864 |
2.3586 |
4.8298 |
1.0821 |
5.7593 |
| 6.4916 |
1.7653 |
1.7631 |
6.3871 |
5.3050 |
| H7 |
3.9864 |
4.8298 |
2.3586 |
5.7593 |
1.0821 |
6.4916 |
| 6.3871 |
5.3050 |
1.7653 |
1.7631 |
| H8 |
3.1427 |
2.4139 |
4.2907 |
1.0793 |
5.5940 |
1.7653 |
6.3871 |
| 1.7724 |
6.0657 |
5.4453 |
| H9 |
3.2044 |
2.4154 |
3.4642 |
1.0797 |
4.7108 |
1.7631 |
5.3050 |
1.7724 |
| 5.4453 |
4.5118 |
| H10 |
3.1427 |
4.2907 |
2.4139 |
5.5940 |
1.0793 |
6.3871 |
1.7653 |
6.0657 |
5.4453 |
| 1.7724 |
| H11 |
3.2044 |
3.4642 |
2.4154 |
4.7108 |
1.0797 |
5.3050 |
1.7631 |
5.4453 |
4.5118 |
1.7724 |
|
Maximum atom distance is 6.4916Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
102.225 |
|
S1 |
S3 |
C5 |
102.225 |
|
S2 |
S1 |
S3 |
106.551 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C4 |
H6 |
106.361 |
|
S2 |
C4 |
H8 |
110.574 |
|
S2 |
C4 |
H9 |
110.667 |
|
S3 |
C5 |
H7 |
106.361 |
|
S3 |
C5 |
H10 |
110.574 |
|
S3 |
C5 |
H11 |
110.667 |
|
H6 |
C4 |
H8 |
109.511 |
|
H6 |
C4 |
H9 |
109.281 |
|
H7 |
C5 |
H10 |
109.511 |
|
H7 |
C5 |
H11 |
109.281 |
|
H8 |
C4 |
H9 |
110.354 |
|
H10 |
C5 |
H11 |
110.354 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.