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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
CCD/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5847 |
0.4043 |
|
1.5847 |
0.0000 |
0.4043 |
| C2 |
1.3724 |
-0.7924 |
0.4043 |
|
-0.7924 |
1.3724 |
0.4043 |
| C3 |
-1.3724 |
-0.7924 |
0.4043 |
|
-0.7924 |
-1.3724 |
0.4043 |
| S4 |
1.5430 |
0.8908 |
-0.2542 |
|
0.8908 |
1.5430 |
-0.2542 |
| S5 |
0.0000 |
-1.7817 |
-0.2542 |
|
-1.7817 |
-0.0000 |
-0.2542 |
| S6 |
-1.5430 |
0.8908 |
-0.2542 |
|
0.8908 |
-1.5430 |
-0.2542 |
| H7 |
0.0000 |
1.5127 |
1.4983 |
|
1.5127 |
0.0000 |
1.4983 |
| H8 |
1.3100 |
-0.7564 |
1.4983 |
|
-0.7564 |
1.3100 |
1.4983 |
| H9 |
-1.3100 |
-0.7564 |
1.4983 |
|
-0.7564 |
-1.3100 |
1.4983 |
| H10 |
0.0000 |
2.6468 |
0.1427 |
|
2.6468 |
0.0000 |
0.1427 |
| H11 |
2.2922 |
-1.3234 |
0.1427 |
|
-1.3234 |
2.2922 |
0.1427 |
| H12 |
-2.2922 |
-1.3234 |
0.1427 |
|
-1.3234 |
-2.2922 |
0.1427 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7448 |
2.7448 |
1.8154 |
3.4302 |
1.8154 |
1.0963 |
2.8972 |
2.8972 |
1.0938 |
3.7121 |
3.7121 |
| C2 |
2.7448 |
| 2.7448 |
1.8154 |
1.8154 |
3.4302 |
2.8972 |
1.0963 |
2.8972 |
3.7121 |
1.0938 |
3.7121 |
| C3 |
2.7448 |
2.7448 |
| 3.4302 |
1.8154 |
1.8154 |
2.8972 |
2.8972 |
1.0963 |
3.7121 |
3.7121 |
1.0938 |
| S4 |
1.8154 |
1.8154 |
3.4302 |
| 3.0860 |
3.0860 |
2.4163 |
2.4163 |
3.7315 |
2.3710 |
2.3710 |
4.4462 |
| S5 |
3.4302 |
1.8154 |
1.8154 |
3.0860 |
| 3.0860 |
3.7315 |
2.4163 |
2.4163 |
4.4462 |
2.3710 |
2.3710 |
| S6 |
1.8154 |
3.4302 |
1.8154 |
3.0860 |
3.0860 |
| 2.4163 |
3.7315 |
2.4163 |
2.3710 |
4.4462 |
2.3710 |
| H7 |
1.0963 |
2.8972 |
2.8972 |
2.4163 |
3.7315 |
2.4163 |
| 2.6201 |
2.6201 |
1.7674 |
3.8904 |
3.8904 |
| H8 |
2.8972 |
1.0963 |
2.8972 |
2.4163 |
2.4163 |
3.7315 |
2.6201 |
| 2.6201 |
3.8904 |
1.7674 |
3.8904 |
| H9 |
2.8972 |
2.8972 |
1.0963 |
3.7315 |
2.4163 |
2.4163 |
2.6201 |
2.6201 |
| 3.8904 |
3.8904 |
1.7674 |
| H10 |
1.0938 |
3.7121 |
3.7121 |
2.3710 |
4.4462 |
2.3710 |
1.7674 |
3.8904 |
3.8904 |
| 4.5843 |
4.5843 |
| H11 |
3.7121 |
1.0938 |
3.7121 |
2.3710 |
2.3710 |
4.4462 |
3.8904 |
1.7674 |
3.8904 |
4.5843 |
| 4.5843 |
| H12 |
3.7121 |
3.7121 |
1.0938 |
4.4462 |
2.3710 |
2.3710 |
3.8904 |
3.8904 |
1.7674 |
4.5843 |
4.5843 |
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Maximum atom distance is 4.5843Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
98.219 |
|
C1 |
S6 |
C3 |
98.219 |
|
C2 |
S5 |
C3 |
98.219 |
|
S4 |
C1 |
S6 |
116.406 |
|
S4 |
C2 |
S5 |
116.406 |
|
S5 |
C3 |
S6 |
116.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.683 |
|
S4 |
C1 |
H10 |
106.522 |
|
S4 |
C2 |
H8 |
109.683 |
|
S4 |
C2 |
H11 |
106.522 |
|
S5 |
C2 |
H8 |
109.683 |
|
S5 |
C2 |
H11 |
106.522 |
|
S5 |
C3 |
H9 |
109.683 |
|
S5 |
C3 |
H12 |
106.522 |
|
S6 |
C1 |
H7 |
109.683 |
|
S6 |
C1 |
H10 |
106.522 |
|
S6 |
C3 |
H9 |
109.683 |
|
S6 |
C3 |
H12 |
106.522 |
|
H7 |
C1 |
H10 |
107.601 |
|
H8 |
C2 |
H11 |
107.601 |
|
H9 |
C3 |
H12 |
107.601 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.