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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
MP2/CEP-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5922 |
0.4159 |
|
1.5922 |
-0.0000 |
0.4159 |
| C2 |
1.3789 |
-0.7961 |
0.4159 |
|
-0.7961 |
1.3789 |
0.4159 |
| C3 |
-1.3789 |
-0.7961 |
0.4159 |
|
-0.7961 |
-1.3789 |
0.4159 |
| S4 |
1.5532 |
0.8967 |
-0.2602 |
|
0.8967 |
1.5532 |
-0.2602 |
| S5 |
0.0000 |
-1.7934 |
-0.2602 |
|
-1.7934 |
0.0000 |
-0.2602 |
| S6 |
-1.5532 |
0.8967 |
-0.2602 |
|
0.8967 |
-1.5532 |
-0.2602 |
| H7 |
0.0000 |
1.4991 |
1.5174 |
|
1.4991 |
-0.0000 |
1.5174 |
| H8 |
1.2983 |
-0.7496 |
1.5174 |
|
-0.7496 |
1.2983 |
1.5174 |
| H9 |
-1.2983 |
-0.7496 |
1.5174 |
|
-0.7496 |
-1.2983 |
1.5174 |
| H10 |
0.0000 |
2.6626 |
0.1501 |
|
2.6626 |
-0.0000 |
0.1501 |
| H11 |
2.3058 |
-1.3313 |
0.1501 |
|
-1.3313 |
2.3058 |
0.1501 |
| H12 |
-2.3058 |
-1.3313 |
0.1501 |
|
-1.3313 |
-2.3058 |
0.1501 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7577 |
2.7577 |
1.8311 |
3.4524 |
1.8311 |
1.1055 |
2.8953 |
2.8953 |
1.1029 |
3.7329 |
3.7329 |
| C2 |
2.7577 |
| 2.7578 |
1.8311 |
1.8311 |
3.4524 |
2.8953 |
1.1055 |
2.8953 |
3.7329 |
1.1029 |
3.7329 |
| C3 |
2.7577 |
2.7578 |
| 3.4524 |
1.8311 |
1.8311 |
2.8953 |
2.8953 |
1.1055 |
3.7329 |
3.7329 |
1.1029 |
| S4 |
1.8311 |
1.8311 |
3.4524 |
| 3.1063 |
3.1063 |
2.4362 |
2.4362 |
3.7418 |
2.3872 |
2.3872 |
4.4748 |
| S5 |
3.4524 |
1.8311 |
1.8311 |
3.1063 |
| 3.1063 |
3.7418 |
2.4362 |
2.4362 |
4.4748 |
2.3872 |
2.3872 |
| S6 |
1.8311 |
3.4524 |
1.8311 |
3.1063 |
3.1063 |
| 2.4362 |
3.7418 |
2.4362 |
2.3872 |
4.4748 |
2.3872 |
| H7 |
1.1055 |
2.8953 |
2.8953 |
2.4362 |
3.7418 |
2.4362 |
| 2.5966 |
2.5966 |
1.7954 |
3.8984 |
3.8984 |
| H8 |
2.8953 |
1.1055 |
2.8953 |
2.4362 |
2.4362 |
3.7418 |
2.5966 |
| 2.5966 |
3.8984 |
1.7954 |
3.8984 |
| H9 |
2.8953 |
2.8953 |
1.1055 |
3.7418 |
2.4362 |
2.4362 |
2.5966 |
2.5966 |
| 3.8984 |
3.8984 |
1.7954 |
| H10 |
1.1029 |
3.7329 |
3.7329 |
2.3872 |
4.4748 |
2.3872 |
1.7954 |
3.8984 |
3.8984 |
| 4.6117 |
4.6117 |
| H11 |
3.7329 |
1.1029 |
3.7329 |
2.3872 |
2.3872 |
4.4748 |
3.8984 |
1.7954 |
3.8984 |
4.6117 |
| 4.6117 |
| H12 |
3.7329 |
3.7329 |
1.1029 |
4.4748 |
2.3872 |
2.3872 |
3.8984 |
3.8984 |
1.7954 |
4.6117 |
4.6117 |
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Maximum atom distance is 4.6117Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
97.706 |
|
C1 |
S6 |
C3 |
97.706 |
|
C2 |
S5 |
C3 |
97.706 |
|
S4 |
C1 |
S6 |
116.032 |
|
S4 |
C2 |
S5 |
116.032 |
|
S5 |
C3 |
S6 |
116.032 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.628 |
|
S4 |
C1 |
H10 |
106.238 |
|
S4 |
C2 |
H8 |
109.628 |
|
S4 |
C2 |
H11 |
106.238 |
|
S5 |
C2 |
H8 |
109.628 |
|
S5 |
C2 |
H11 |
106.238 |
|
S5 |
C3 |
H9 |
109.628 |
|
S5 |
C3 |
H12 |
106.238 |
|
S6 |
C1 |
H7 |
109.628 |
|
S6 |
C1 |
H10 |
106.238 |
|
S6 |
C3 |
H9 |
109.628 |
|
S6 |
C3 |
H12 |
106.238 |
|
H7 |
C1 |
H10 |
108.776 |
|
H8 |
C2 |
H11 |
108.776 |
|
H9 |
C3 |
H12 |
108.776 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.