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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
B97D3/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5930 |
0.4209 |
|
0.0000 |
1.5930 |
0.4209 |
| C2 |
1.3796 |
-0.7965 |
0.4209 |
|
1.3796 |
-0.7965 |
0.4209 |
| C3 |
-1.3796 |
-0.7965 |
0.4209 |
|
-1.3796 |
-0.7965 |
0.4209 |
| S4 |
1.5573 |
0.8991 |
-0.2639 |
|
1.5573 |
0.8991 |
-0.2639 |
| S5 |
0.0000 |
-1.7982 |
-0.2639 |
|
0.0000 |
-1.7982 |
-0.2639 |
| S6 |
-1.5573 |
0.8991 |
-0.2639 |
|
-1.5573 |
0.8991 |
-0.2639 |
| H7 |
0.0000 |
1.4770 |
1.5156 |
|
0.0000 |
1.4770 |
1.5156 |
| H8 |
1.2791 |
-0.7385 |
1.5156 |
|
1.2791 |
-0.7385 |
1.5156 |
| H9 |
-1.2791 |
-0.7385 |
1.5156 |
|
-1.2791 |
-0.7385 |
1.5156 |
| H10 |
0.0000 |
2.6640 |
0.1806 |
|
0.0000 |
2.6640 |
0.1806 |
| H11 |
2.3070 |
-1.3320 |
0.1806 |
|
2.3070 |
-1.3320 |
0.1806 |
| H12 |
-2.3070 |
-1.3320 |
0.1806 |
|
-2.3070 |
-1.3320 |
0.1806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7592 |
2.7592 |
1.8373 |
3.4597 |
1.8373 |
1.1008 |
2.8759 |
2.8759 |
1.0976 |
3.7331 |
3.7331 |
| C2 |
2.7592 |
| 2.7592 |
1.8373 |
1.8373 |
3.4597 |
2.8759 |
1.1008 |
2.8759 |
3.7331 |
1.0976 |
3.7331 |
| C3 |
2.7592 |
2.7592 |
| 3.4597 |
1.8373 |
1.8373 |
2.8759 |
2.8759 |
1.1008 |
3.7331 |
3.7331 |
1.0976 |
| S4 |
1.8373 |
1.8373 |
3.4597 |
| 3.1146 |
3.1146 |
2.4343 |
2.4343 |
3.7274 |
2.3953 |
2.3953 |
4.4843 |
| S5 |
3.4597 |
1.8373 |
1.8373 |
3.1146 |
| 3.1146 |
3.7274 |
2.4343 |
2.4343 |
4.4843 |
2.3953 |
2.3953 |
| S6 |
1.8373 |
3.4597 |
1.8373 |
3.1146 |
3.1146 |
| 2.4343 |
3.7274 |
2.4343 |
2.3953 |
4.4843 |
2.3953 |
| H7 |
1.1008 |
2.8759 |
2.8759 |
2.4343 |
3.7274 |
2.4343 |
| 2.5583 |
2.5583 |
1.7864 |
3.8724 |
3.8724 |
| H8 |
2.8759 |
1.1008 |
2.8759 |
2.4343 |
2.4343 |
3.7274 |
2.5583 |
| 2.5583 |
3.8724 |
1.7864 |
3.8724 |
| H9 |
2.8759 |
2.8759 |
1.1008 |
3.7274 |
2.4343 |
2.4343 |
2.5583 |
2.5583 |
| 3.8724 |
3.8724 |
1.7864 |
| H10 |
1.0976 |
3.7331 |
3.7331 |
2.3953 |
4.4843 |
2.3953 |
1.7864 |
3.8724 |
3.8724 |
| 4.6141 |
4.6141 |
| H11 |
3.7331 |
1.0976 |
3.7331 |
2.3953 |
2.3953 |
4.4843 |
3.8724 |
1.7864 |
3.8724 |
4.6141 |
| 4.6141 |
| H12 |
3.7331 |
3.7331 |
1.0976 |
4.4843 |
2.3953 |
2.3953 |
3.8724 |
3.8724 |
1.7864 |
4.6141 |
4.6141 |
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Maximum atom distance is 4.6141Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
97.334 |
|
C1 |
S6 |
C3 |
97.334 |
|
C2 |
S5 |
C3 |
97.334 |
|
S4 |
C1 |
S6 |
115.904 |
|
S4 |
C2 |
S5 |
115.904 |
|
S5 |
C3 |
S6 |
115.904 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.320 |
|
S4 |
C1 |
H10 |
106.672 |
|
S4 |
C2 |
H8 |
109.320 |
|
S4 |
C2 |
H11 |
106.672 |
|
S5 |
C2 |
H8 |
109.320 |
|
S5 |
C2 |
H11 |
106.672 |
|
S5 |
C3 |
H9 |
109.320 |
|
S5 |
C3 |
H12 |
106.672 |
|
S6 |
C1 |
H7 |
109.320 |
|
S6 |
C1 |
H10 |
106.672 |
|
S6 |
C3 |
H9 |
109.320 |
|
S6 |
C3 |
H12 |
106.672 |
|
H7 |
C1 |
H10 |
108.701 |
|
H8 |
C2 |
H11 |
108.701 |
|
H9 |
C3 |
H12 |
108.701 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.