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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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Geometry for CH3SSSCH3 (dimethyl trisulfide)
1A C2
1910171554
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 INChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N
PBEPBE/6-31+G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
1.0464 |
|
0.0000 |
0.0000 |
1.0464 |
S2 |
0.0000 |
1.7109 |
-0.1599 |
|
1.5707 |
0.6783 |
-0.1599 |
S3 |
0.0000 |
-1.7109 |
-0.1599 |
|
-1.5707 |
-0.6783 |
-0.1599 |
C4 |
1.7666 |
1.8969 |
-0.6111 |
|
1.0411 |
2.3738 |
-0.6111 |
C5 |
-1.7666 |
-1.8969 |
-0.6111 |
|
-1.0411 |
-2.3738 |
-0.6111 |
H6 |
1.8350 |
2.8163 |
-1.2150 |
|
1.8580 |
2.8011 |
-1.2150 |
H7 |
-1.8350 |
-2.8163 |
-1.2150 |
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-1.8580 |
-2.8011 |
-1.2150 |
H8 |
2.3928 |
2.0003 |
0.2870 |
|
0.8878 |
2.9897 |
0.2870 |
H9 |
2.1009 |
1.0420 |
-1.2177 |
|
0.1237 |
2.3418 |
-1.2177 |
H10 |
-2.3928 |
-2.0003 |
0.2870 |
|
-0.8878 |
-2.9897 |
0.2870 |
H11 |
-2.1009 |
-1.0420 |
-1.2177 |
|
-0.1237 |
-2.3418 |
-1.2177 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 2.0934 |
2.0934 |
3.0767 |
3.0767 |
4.0512 |
4.0512 |
3.2099 |
3.2597 |
3.2099 |
3.2597 |
S2 |
2.0934 |
| 3.4218 |
1.8327 |
4.0423 |
2.3879 |
4.9976 |
2.4513 |
2.4454 |
4.4383 |
3.6209 |
S3 |
2.0934 |
3.4218 |
| 4.0423 |
1.8327 |
4.9976 |
2.3879 |
4.4383 |
3.6209 |
2.4513 |
2.4454 |
C4 |
3.0767 |
1.8327 |
4.0423 |
| 5.1841 |
1.1021 |
5.9623 |
1.0997 |
1.1002 |
5.7702 |
4.8951 |
C5 |
3.0767 |
4.0423 |
1.8327 |
5.1841 |
| 5.9623 |
1.1021 |
5.7702 |
4.8951 |
1.0997 |
1.1002 |
H6 |
4.0512 |
2.3879 |
4.9976 |
1.1021 |
5.9623 |
| 6.7227 |
1.7980 |
1.7941 |
6.5825 |
5.5116 |
H7 |
4.0512 |
4.9976 |
2.3879 |
5.9623 |
1.1021 |
6.7227 |
| 6.5825 |
5.5116 |
1.7980 |
1.7941 |
H8 |
3.2099 |
2.4513 |
4.4383 |
1.0997 |
5.7702 |
1.7980 |
6.5825 |
| 1.8076 |
6.2375 |
5.6314 |
H9 |
3.2597 |
2.4454 |
3.6209 |
1.1002 |
4.8951 |
1.7941 |
5.5116 |
1.8076 |
| 5.6314 |
4.6902 |
H10 |
3.2099 |
4.4383 |
2.4513 |
5.7702 |
1.0997 |
6.5825 |
1.7980 |
6.2375 |
5.6314 |
| 1.8076 |
H11 |
3.2597 |
3.6209 |
2.4454 |
4.8951 |
1.1002 |
5.5116 |
1.7941 |
5.6314 |
4.6902 |
1.8076 |
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Maximum atom distance is 6.7227Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
C4 |
102.989 |
|
S1 |
S3 |
C5 |
102.989 |
S2 |
S1 |
S3 |
109.627 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C4 |
H6 |
106.223 |
|
S2 |
C4 |
H8 |
110.942 |
S2 |
C4 |
H9 |
110.474 |
|
S3 |
C5 |
H7 |
106.223 |
S3 |
C5 |
H10 |
110.942 |
|
S3 |
C5 |
H11 |
110.474 |
H6 |
C4 |
H8 |
109.492 |
|
H6 |
C4 |
H9 |
109.098 |
H7 |
C5 |
H10 |
109.492 |
|
H7 |
C5 |
H11 |
109.098 |
H8 |
C4 |
H9 |
110.503 |
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H10 |
C5 |
H11 |
110.503 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.