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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 (1,3,5-Trithiane)
1A1 C3V
1910171554
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N
MP3/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.5833 |
0.4045 |
|
0.0000 |
1.5833 |
0.4045 |
C2 |
1.3712 |
-0.7917 |
0.4045 |
|
1.3712 |
-0.7917 |
0.4045 |
C3 |
-1.3712 |
-0.7917 |
0.4045 |
|
-1.3712 |
-0.7917 |
0.4045 |
S4 |
1.5427 |
0.8907 |
-0.2538 |
|
1.5427 |
0.8907 |
-0.2538 |
S5 |
0.0000 |
-1.7814 |
-0.2538 |
|
0.0000 |
-1.7814 |
-0.2538 |
S6 |
-1.5427 |
0.8907 |
-0.2538 |
|
-1.5427 |
0.8907 |
-0.2538 |
H7 |
0.0000 |
1.5114 |
1.4920 |
|
0.0000 |
1.5114 |
1.4920 |
H8 |
1.3089 |
-0.7557 |
1.4920 |
|
1.3089 |
-0.7557 |
1.4920 |
H9 |
-1.3089 |
-0.7557 |
1.4920 |
|
-1.3089 |
-0.7557 |
1.4920 |
H10 |
0.0000 |
2.6376 |
0.1420 |
|
0.0000 |
2.6376 |
0.1420 |
H11 |
2.2843 |
-1.3188 |
0.1420 |
|
2.2843 |
-1.3188 |
0.1420 |
H12 |
-2.2843 |
-1.3188 |
0.1420 |
|
-2.2843 |
-1.3188 |
0.1420 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.7424 |
2.7424 |
1.8147 |
3.4285 |
1.8147 |
1.0899 |
2.8925 |
2.8925 |
1.0865 |
3.7026 |
3.7026 |
C2 |
2.7424 |
| 2.7424 |
1.8147 |
1.8147 |
3.4285 |
2.8925 |
1.0899 |
2.8925 |
3.7026 |
1.0865 |
3.7026 |
C3 |
2.7424 |
2.7424 |
| 3.4285 |
1.8147 |
1.8147 |
2.8925 |
2.8925 |
1.0899 |
3.7026 |
3.7026 |
1.0865 |
S4 |
1.8147 |
1.8147 |
3.4285 |
| 3.0854 |
3.0854 |
2.4110 |
2.4110 |
3.7269 |
2.3640 |
2.3640 |
4.4367 |
S5 |
3.4285 |
1.8147 |
1.8147 |
3.0854 |
| 3.0854 |
3.7269 |
2.4110 |
2.4110 |
4.4367 |
2.3640 |
2.3640 |
S6 |
1.8147 |
3.4285 |
1.8147 |
3.0854 |
3.0854 |
| 2.4110 |
3.7269 |
2.4110 |
2.3640 |
4.4367 |
2.3640 |
H7 |
1.0899 |
2.8925 |
2.8925 |
2.4110 |
3.7269 |
2.4110 |
| 2.6178 |
2.6178 |
1.7581 |
3.8795 |
3.8795 |
H8 |
2.8925 |
1.0899 |
2.8925 |
2.4110 |
2.4110 |
3.7269 |
2.6178 |
| 2.6178 |
3.8795 |
1.7581 |
3.8795 |
H9 |
2.8925 |
2.8925 |
1.0899 |
3.7269 |
2.4110 |
2.4110 |
2.6178 |
2.6178 |
| 3.8795 |
3.8795 |
1.7581 |
H10 |
1.0865 |
3.7026 |
3.7026 |
2.3640 |
4.4367 |
2.3640 |
1.7581 |
3.8795 |
3.8795 |
| 4.5685 |
4.5685 |
H11 |
3.7026 |
1.0865 |
3.7026 |
2.3640 |
2.3640 |
4.4367 |
3.8795 |
1.7581 |
3.8795 |
4.5685 |
| 4.5685 |
H12 |
3.7026 |
3.7026 |
1.0865 |
4.4367 |
2.3640 |
2.3640 |
3.8795 |
3.8795 |
1.7581 |
4.5685 |
4.5685 |
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Maximum atom distance is 4.5685Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S4 |
C2 |
98.158 |
|
C1 |
S6 |
C3 |
98.158 |
C2 |
S5 |
C3 |
98.158 |
|
S4 |
C1 |
S6 |
116.452 |
S4 |
C2 |
S5 |
116.452 |
|
S5 |
C3 |
S6 |
116.452 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S4 |
C1 |
H7 |
109.680 |
|
S4 |
C1 |
H10 |
106.424 |
S4 |
C2 |
H8 |
109.680 |
|
S4 |
C2 |
H11 |
106.424 |
S5 |
C2 |
H8 |
109.680 |
|
S5 |
C2 |
H11 |
106.424 |
S5 |
C3 |
H9 |
109.680 |
|
S5 |
C3 |
H12 |
106.424 |
S6 |
C1 |
H7 |
109.680 |
|
S6 |
C1 |
H10 |
106.424 |
S6 |
C3 |
H9 |
109.680 |
|
S6 |
C3 |
H12 |
106.424 |
H7 |
C1 |
H10 |
107.766 |
|
H8 |
C2 |
H11 |
107.766 |
H9 |
C3 |
H12 |
107.766 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.