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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3SSSCH3 (dimethyl trisulfide)
1A C2
1910171554
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 INChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N
CCSD/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 |
1.0824 |
|
0.0000 |
0.0000 |
1.0824 |
| S2 |
0.0000 |
1.6649 |
-0.1696 |
|
1.5203 |
0.6788 |
-0.1696 |
| S3 |
0.0000 |
-1.6649 |
-0.1696 |
|
-1.5203 |
-0.6788 |
-0.1696 |
| C4 |
1.7531 |
1.7380 |
-0.6261 |
|
0.8723 |
2.3093 |
-0.6261 |
| C5 |
-1.7531 |
-1.7380 |
-0.6261 |
|
-0.8723 |
-2.3093 |
-0.6261 |
| H6 |
1.8792 |
2.6143 |
-1.2690 |
|
1.6210 |
2.7818 |
-1.2690 |
| H7 |
-1.8792 |
-2.6143 |
-1.2690 |
|
-1.6210 |
-2.7818 |
-1.2690 |
| H8 |
2.3805 |
1.8450 |
0.2609 |
|
0.7141 |
2.9259 |
0.2609 |
| H9 |
2.0420 |
0.8428 |
-1.1815 |
|
-0.0630 |
2.2082 |
-1.1815 |
| H10 |
-2.3805 |
-1.8450 |
0.2609 |
|
-0.7141 |
-2.9259 |
0.2609 |
| H11 |
-2.0420 |
-0.8428 |
-1.1815 |
|
0.0630 |
-2.2082 |
-1.1815 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 2.0831 |
2.0831 |
3.0021 |
3.0021 |
3.9869 |
3.9869 |
3.1218 |
3.1631 |
3.1218 |
3.1631 |
| S2 |
2.0831 |
| 3.3299 |
1.8130 |
3.8551 |
2.3752 |
4.8013 |
2.4258 |
2.4228 |
4.2628 |
3.3886 |
| S3 |
2.0831 |
3.3299 |
| 3.8551 |
1.8130 |
4.8013 |
2.3752 |
4.2628 |
3.3886 |
2.4258 |
2.4228 |
| C4 |
3.0021 |
1.8130 |
3.8551 |
| 4.9372 |
1.0942 |
5.7052 |
1.0917 |
1.0924 |
5.5417 |
4.6229 |
| C5 |
3.0021 |
3.8551 |
1.8130 |
4.9372 |
| 5.7052 |
1.0942 |
5.5417 |
4.6229 |
1.0917 |
1.0924 |
| H6 |
3.9869 |
2.3752 |
4.8013 |
1.0942 |
5.7052 |
| 6.4393 |
1.7843 |
1.7812 |
6.3538 |
5.2283 |
| H7 |
3.9869 |
4.8013 |
2.3752 |
5.7052 |
1.0942 |
6.4393 |
| 6.3538 |
5.2283 |
1.7843 |
1.7812 |
| H8 |
3.1218 |
2.4258 |
4.2628 |
1.0917 |
5.5417 |
1.7843 |
6.3538 |
| 1.7887 |
6.0235 |
5.3724 |
| H9 |
3.1631 |
2.4228 |
3.3886 |
1.0924 |
4.6229 |
1.7812 |
5.2283 |
1.7887 |
| 5.3724 |
4.4182 |
| H10 |
3.1218 |
4.2628 |
2.4258 |
5.5417 |
1.0917 |
6.3538 |
1.7843 |
6.0235 |
5.3724 |
| 1.7887 |
| H11 |
3.1631 |
3.3886 |
2.4228 |
4.6229 |
1.0924 |
5.2283 |
1.7812 |
5.3724 |
4.4182 |
1.7887 |
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Maximum atom distance is 6.4393Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
100.577 |
|
S1 |
S3 |
C5 |
100.577 |
|
S2 |
S1 |
S3 |
106.118 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C4 |
H6 |
106.962 |
|
S2 |
C4 |
H8 |
110.798 |
|
S2 |
C4 |
H9 |
110.533 |
|
S3 |
C5 |
H7 |
106.962 |
|
S3 |
C5 |
H10 |
110.798 |
|
S3 |
C5 |
H11 |
110.533 |
|
H6 |
C4 |
H8 |
109.430 |
|
H6 |
C4 |
H9 |
109.095 |
|
H7 |
C5 |
H10 |
109.430 |
|
H7 |
C5 |
H11 |
109.095 |
|
H8 |
C4 |
H9 |
109.957 |
|
H10 |
C5 |
H11 |
109.957 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.