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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 C3H6S3 (1,3,5-Trithiane)
1A1 C3V
1910171554
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N
QCISD/6-311G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5768 |
0.4085 |
|
1.5768 |
-0.0000 |
0.4085 |
| C2 |
1.3656 |
-0.7884 |
0.4085 |
|
-0.7884 |
1.3656 |
0.4085 |
| C3 |
-1.3656 |
-0.7884 |
0.4085 |
|
-0.7884 |
-1.3656 |
0.4085 |
| S4 |
1.5435 |
0.8912 |
-0.2569 |
|
0.8912 |
1.5435 |
-0.2569 |
| S5 |
0.0000 |
-1.7823 |
-0.2569 |
|
-1.7823 |
0.0000 |
-0.2569 |
| S6 |
-1.5435 |
0.8912 |
-0.2569 |
|
0.8912 |
-1.5435 |
-0.2569 |
| H7 |
0.0000 |
1.4900 |
1.5003 |
|
1.4900 |
-0.0000 |
1.5003 |
| H8 |
1.2904 |
-0.7450 |
1.5003 |
|
-0.7450 |
1.2904 |
1.5003 |
| H9 |
-1.2904 |
-0.7450 |
1.5003 |
|
-0.7450 |
-1.2904 |
1.5003 |
| H10 |
0.0000 |
2.6405 |
0.1589 |
|
2.6405 |
-0.0000 |
0.1589 |
| H11 |
2.2868 |
-1.3203 |
0.1589 |
|
-1.3203 |
2.2868 |
0.1589 |
| H12 |
-2.2868 |
-1.3203 |
0.1589 |
|
-1.3203 |
-2.2868 |
0.1589 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7311 |
2.7311 |
1.8153 |
3.4244 |
1.8153 |
1.0953 |
2.8719 |
2.8719 |
1.0926 |
3.6993 |
3.6993 |
| C2 |
2.7311 |
| 2.7311 |
1.8153 |
1.8153 |
3.4244 |
2.8719 |
1.0953 |
2.8719 |
3.6993 |
1.0926 |
3.6993 |
| C3 |
2.7311 |
2.7311 |
| 3.4244 |
1.8153 |
1.8153 |
2.8719 |
2.8719 |
1.0953 |
3.6993 |
3.6993 |
1.0926 |
| S4 |
1.8153 |
1.8153 |
3.4244 |
| 3.0870 |
3.0870 |
2.4143 |
2.4143 |
3.7142 |
2.3697 |
2.3697 |
4.4423 |
| S5 |
3.4244 |
1.8153 |
1.8153 |
3.0870 |
| 3.0870 |
3.7142 |
2.4143 |
2.4143 |
4.4423 |
2.3697 |
2.3697 |
| S6 |
1.8153 |
3.4244 |
1.8153 |
3.0870 |
3.0870 |
| 2.4143 |
3.7142 |
2.4143 |
2.3697 |
4.4423 |
2.3697 |
| H7 |
1.0953 |
2.8719 |
2.8719 |
2.4143 |
3.7142 |
2.4143 |
| 2.5807 |
2.5807 |
1.7672 |
3.8634 |
3.8634 |
| H8 |
2.8719 |
1.0953 |
2.8719 |
2.4143 |
2.4143 |
3.7142 |
2.5807 |
| 2.5807 |
3.8634 |
1.7672 |
3.8634 |
| H9 |
2.8719 |
2.8719 |
1.0953 |
3.7142 |
2.4143 |
2.4143 |
2.5807 |
2.5807 |
| 3.8634 |
3.8634 |
1.7672 |
| H10 |
1.0926 |
3.6993 |
3.6993 |
2.3697 |
4.4423 |
2.3697 |
1.7672 |
3.8634 |
3.8634 |
| 4.5735 |
4.5735 |
| H11 |
3.6993 |
1.0926 |
3.6993 |
2.3697 |
2.3697 |
4.4423 |
3.8634 |
1.7672 |
3.8634 |
4.5735 |
| 4.5735 |
| H12 |
3.6993 |
3.6993 |
1.0926 |
4.4423 |
2.3697 |
2.3697 |
3.8634 |
3.8634 |
1.7672 |
4.5735 |
4.5735 |
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Maximum atom distance is 4.5735Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
97.573 |
|
C1 |
S6 |
C3 |
97.573 |
|
C2 |
S5 |
C3 |
97.573 |
|
S4 |
C1 |
S6 |
116.487 |
|
S4 |
C2 |
S5 |
116.487 |
|
S5 |
C3 |
S6 |
116.487 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.598 |
|
S4 |
C1 |
H10 |
106.501 |
|
S4 |
C2 |
H8 |
109.598 |
|
S4 |
C2 |
H11 |
106.501 |
|
S5 |
C2 |
H8 |
109.598 |
|
S5 |
C2 |
H11 |
106.501 |
|
S5 |
C3 |
H9 |
109.598 |
|
S5 |
C3 |
H12 |
106.501 |
|
S6 |
C1 |
H7 |
109.598 |
|
S6 |
C1 |
H10 |
106.501 |
|
S6 |
C3 |
H9 |
109.598 |
|
S6 |
C3 |
H12 |
106.501 |
|
H7 |
C1 |
H10 |
107.749 |
|
H8 |
C2 |
H11 |
107.749 |
|
H9 |
C3 |
H12 |
107.749 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.