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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
B97D3/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.0656 |
|
0.0000 |
0.0000 |
1.0656 |
| S2 |
0.0000 |
1.6718 |
-0.1471 |
|
1.5303 |
0.6730 |
-0.1471 |
| S3 |
0.0000 |
-1.6718 |
-0.1471 |
|
-1.5303 |
-0.6730 |
-0.1471 |
| C4 |
1.7478 |
1.8014 |
-0.6485 |
|
0.9454 |
2.3250 |
-0.6485 |
| C5 |
-1.7478 |
-1.8014 |
-0.6485 |
|
-0.9454 |
-2.3250 |
-0.6485 |
| H6 |
1.8212 |
2.6848 |
-1.2899 |
|
1.7245 |
2.7479 |
-1.2899 |
| H7 |
-1.8212 |
-2.6848 |
-1.2899 |
|
-1.7245 |
-2.7479 |
-1.2899 |
| H8 |
2.3891 |
1.9238 |
0.2259 |
|
0.7993 |
2.9614 |
0.2259 |
| H9 |
2.0362 |
0.9147 |
-1.2165 |
|
0.0176 |
2.2322 |
-1.2165 |
| H10 |
-2.3891 |
-1.9238 |
0.2259 |
|
-0.7993 |
-2.9614 |
0.2259 |
| H11 |
-2.0362 |
-0.9147 |
-1.2165 |
|
-0.0176 |
-2.2322 |
-1.2165 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 2.0653 |
2.0653 |
3.0393 |
3.0393 |
4.0091 |
4.0091 |
3.1802 |
3.1923 |
3.1802 |
3.1923 |
| S2 |
2.0653 |
| 3.3436 |
1.8229 |
3.9203 |
2.3767 |
4.8582 |
2.4311 |
2.4214 |
4.3330 |
3.4611 |
| S3 |
2.0653 |
3.3436 |
| 3.9203 |
1.8229 |
4.8582 |
2.3767 |
4.3330 |
3.4611 |
2.4311 |
2.4214 |
| C4 |
3.0393 |
1.8229 |
3.9203 |
| 5.0198 |
1.0942 |
5.7684 |
1.0912 |
1.0918 |
5.6351 |
4.6924 |
| C5 |
3.0393 |
3.9203 |
1.8229 |
5.0198 |
| 5.7684 |
1.0942 |
5.6351 |
4.6924 |
1.0912 |
1.0918 |
| H6 |
4.0091 |
2.3767 |
4.8582 |
1.0942 |
5.7684 |
| 6.4884 |
1.7887 |
1.7846 |
6.4236 |
5.2765 |
| H7 |
4.0091 |
4.8582 |
2.3767 |
5.7684 |
1.0942 |
6.4884 |
| 6.4236 |
5.2765 |
1.7887 |
1.7846 |
| H8 |
3.1802 |
2.4311 |
4.3330 |
1.0912 |
5.6351 |
1.7887 |
6.4236 |
| 1.7953 |
6.1347 |
5.4517 |
| H9 |
3.1923 |
2.4214 |
3.4611 |
1.0918 |
4.6924 |
1.7846 |
5.2765 |
1.7953 |
| 5.4517 |
4.4645 |
| H10 |
3.1802 |
4.3330 |
2.4311 |
5.6351 |
1.0912 |
6.4236 |
1.7887 |
6.1347 |
5.4517 |
| 1.7953 |
| H11 |
3.1923 |
3.4611 |
2.4214 |
4.6924 |
1.0918 |
5.2765 |
1.7846 |
5.4517 |
4.4645 |
1.7953 |
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Maximum atom distance is 6.4884Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
106.603 |
|
S1 |
S3 |
C5 |
106.603 |
|
S2 |
S1 |
S3 |
114.528 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C4 |
H6 |
105.686 |
|
S2 |
C4 |
H8 |
112.251 |
|
S2 |
C4 |
H9 |
112.397 |
|
S3 |
C5 |
H7 |
105.686 |
|
S3 |
C5 |
H10 |
112.251 |
|
S3 |
C5 |
H11 |
112.397 |
|
H6 |
C4 |
H8 |
108.761 |
|
H6 |
C4 |
H9 |
108.428 |
|
H7 |
C5 |
H10 |
108.761 |
|
H7 |
C5 |
H11 |
108.428 |
|
H8 |
C4 |
H9 |
109.146 |
|
H10 |
C5 |
H11 |
109.146 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.