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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 C3H6S3 (1,3,5-Trithiane)
1A1 C3V
1910171554
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N
CID/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5837 |
0.3980 |
|
1.5837 |
0.0000 |
0.3980 |
| C2 |
1.3715 |
-0.7918 |
0.3980 |
|
-0.7918 |
1.3715 |
0.3980 |
| C3 |
-1.3715 |
-0.7918 |
0.3980 |
|
-0.7918 |
-1.3715 |
0.3980 |
| S4 |
1.5357 |
0.8866 |
-0.2499 |
|
0.8866 |
1.5357 |
-0.2499 |
| S5 |
0.0000 |
-1.7733 |
-0.2499 |
|
-1.7733 |
0.0000 |
-0.2499 |
| S6 |
-1.5357 |
0.8866 |
-0.2499 |
|
0.8866 |
-1.5357 |
-0.2499 |
| H7 |
0.0000 |
1.5259 |
1.4844 |
|
1.5259 |
0.0000 |
1.4844 |
| H8 |
1.3215 |
-0.7630 |
1.4844 |
|
-0.7630 |
1.3215 |
1.4844 |
| H9 |
-1.3215 |
-0.7630 |
1.4844 |
|
-0.7630 |
-1.3215 |
1.4844 |
| H10 |
0.0000 |
2.6347 |
0.1260 |
|
2.6347 |
0.0000 |
0.1260 |
| H11 |
2.2817 |
-1.3174 |
0.1260 |
|
-1.3174 |
2.2817 |
0.1260 |
| H12 |
-2.2817 |
-1.3174 |
0.1260 |
|
-1.3174 |
-2.2817 |
0.1260 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7430 |
2.7430 |
1.8067 |
3.4189 |
1.8067 |
1.0879 |
2.9040 |
2.9040 |
1.0856 |
3.7009 |
3.7009 |
| C2 |
2.7430 |
| 2.7430 |
1.8067 |
1.8067 |
3.4189 |
2.9040 |
1.0879 |
2.9040 |
3.7009 |
1.0856 |
3.7009 |
| C3 |
2.7430 |
2.7430 |
| 3.4189 |
1.8067 |
1.8067 |
2.9040 |
2.9040 |
1.0879 |
3.7009 |
3.7009 |
1.0856 |
| S4 |
1.8067 |
1.8067 |
3.4189 |
| 3.0714 |
3.0714 |
2.4031 |
2.4031 |
3.7273 |
2.3570 |
2.3570 |
4.4240 |
| S5 |
3.4189 |
1.8067 |
1.8067 |
3.0714 |
| 3.0714 |
3.7273 |
2.4031 |
2.4031 |
4.4240 |
2.3570 |
2.3570 |
| S6 |
1.8067 |
3.4189 |
1.8067 |
3.0714 |
3.0714 |
| 2.4031 |
3.7273 |
2.4031 |
2.3570 |
4.4240 |
2.3570 |
| H7 |
1.0879 |
2.9040 |
2.9040 |
2.4031 |
3.7273 |
2.4031 |
| 2.6430 |
2.6430 |
1.7534 |
3.8905 |
3.8905 |
| H8 |
2.9040 |
1.0879 |
2.9040 |
2.4031 |
2.4031 |
3.7273 |
2.6430 |
| 2.6430 |
3.8905 |
1.7534 |
3.8905 |
| H9 |
2.9040 |
2.9040 |
1.0879 |
3.7273 |
2.4031 |
2.4031 |
2.6430 |
2.6430 |
| 3.8905 |
3.8905 |
1.7534 |
| H10 |
1.0856 |
3.7009 |
3.7009 |
2.3570 |
4.4240 |
2.3570 |
1.7534 |
3.8905 |
3.8905 |
| 4.5634 |
4.5634 |
| H11 |
3.7009 |
1.0856 |
3.7009 |
2.3570 |
2.3570 |
4.4240 |
3.8905 |
1.7534 |
3.8905 |
4.5634 |
| 4.5634 |
| H12 |
3.7009 |
3.7009 |
1.0856 |
4.4240 |
2.3570 |
2.3570 |
3.8905 |
3.8905 |
1.7534 |
4.5634 |
4.5634 |
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Maximum atom distance is 4.5634Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
98.777 |
|
C1 |
S6 |
C3 |
98.777 |
|
C2 |
S5 |
C3 |
98.777 |
|
S4 |
C1 |
S6 |
116.428 |
|
S4 |
C2 |
S5 |
116.428 |
|
S5 |
C3 |
S6 |
116.428 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.733 |
|
S4 |
C1 |
H10 |
106.479 |
|
S4 |
C2 |
H8 |
109.733 |
|
S4 |
C2 |
H11 |
106.479 |
|
S5 |
C2 |
H8 |
109.733 |
|
S5 |
C2 |
H11 |
106.479 |
|
S5 |
C3 |
H9 |
109.733 |
|
S5 |
C3 |
H12 |
106.479 |
|
S6 |
C1 |
H7 |
109.733 |
|
S6 |
C1 |
H10 |
106.479 |
|
S6 |
C3 |
H9 |
109.733 |
|
S6 |
C3 |
H12 |
106.479 |
|
H7 |
C1 |
H10 |
107.553 |
|
H8 |
C2 |
H11 |
107.553 |
|
H9 |
C3 |
H12 |
107.553 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.