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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
HF/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5976 |
0.3931 |
|
0.3931 |
0.0000 |
1.5976 |
| C2 |
1.3836 |
-0.7988 |
0.3931 |
|
0.3931 |
1.3836 |
-0.7988 |
| C3 |
-1.3836 |
-0.7988 |
0.3931 |
|
0.3931 |
-1.3836 |
-0.7988 |
| S4 |
1.5389 |
0.8885 |
-0.2459 |
|
-0.2459 |
1.5389 |
0.8885 |
| S5 |
0.0000 |
-1.7770 |
-0.2459 |
|
-0.2459 |
0.0000 |
-1.7770 |
| S6 |
-1.5389 |
0.8885 |
-0.2459 |
|
-0.2459 |
-1.5389 |
0.8885 |
| H7 |
0.0000 |
1.5589 |
1.4749 |
|
1.4749 |
0.0000 |
1.5589 |
| H8 |
1.3500 |
-0.7794 |
1.4749 |
|
1.4749 |
1.3500 |
-0.7794 |
| H9 |
-1.3500 |
-0.7794 |
1.4749 |
|
1.4749 |
-1.3500 |
-0.7794 |
| H10 |
0.0000 |
2.6383 |
0.1015 |
|
0.1015 |
0.0000 |
2.6383 |
| H11 |
2.2849 |
-1.3192 |
0.1015 |
|
0.1015 |
2.2849 |
-1.3192 |
| H12 |
-2.2849 |
-1.3192 |
0.1015 |
|
0.1015 |
-2.2849 |
-1.3192 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7671 |
2.7671 |
1.8109 |
3.4346 |
1.8109 |
1.0825 |
2.9399 |
2.9399 |
1.0808 |
3.7166 |
3.7166 |
| C2 |
2.7671 |
| 2.7671 |
1.8109 |
1.8109 |
3.4346 |
2.9399 |
1.0825 |
2.9399 |
3.7166 |
1.0808 |
3.7166 |
| C3 |
2.7671 |
2.7671 |
| 3.4346 |
1.8109 |
1.8109 |
2.9399 |
2.9399 |
1.0825 |
3.7166 |
3.7166 |
1.0808 |
| S4 |
1.8109 |
1.8109 |
3.4346 |
| 3.0778 |
3.0778 |
2.4039 |
2.4039 |
3.7536 |
2.3560 |
2.3560 |
4.4290 |
| S5 |
3.4346 |
1.8109 |
1.8109 |
3.0778 |
| 3.0778 |
3.7536 |
2.4039 |
2.4039 |
4.4290 |
2.3560 |
2.3560 |
| S6 |
1.8109 |
3.4346 |
1.8109 |
3.0778 |
3.0778 |
| 2.4039 |
3.7536 |
2.4039 |
2.3560 |
4.4290 |
2.3560 |
| H7 |
1.0825 |
2.9399 |
2.9399 |
2.4039 |
3.7536 |
2.4039 |
| 2.7000 |
2.7000 |
1.7468 |
3.9230 |
3.9230 |
| H8 |
2.9399 |
1.0825 |
2.9399 |
2.4039 |
2.4039 |
3.7536 |
2.7000 |
| 2.7000 |
3.9230 |
1.7468 |
3.9230 |
| H9 |
2.9399 |
2.9399 |
1.0825 |
3.7536 |
2.4039 |
2.4039 |
2.7000 |
2.7000 |
| 3.9230 |
3.9230 |
1.7468 |
| H10 |
1.0808 |
3.7166 |
3.7166 |
2.3560 |
4.4290 |
2.3560 |
1.7468 |
3.9230 |
3.9230 |
| 4.5697 |
4.5697 |
| H11 |
3.7166 |
1.0808 |
3.7166 |
2.3560 |
2.3560 |
4.4290 |
3.9230 |
1.7468 |
3.9230 |
4.5697 |
| 4.5697 |
| H12 |
3.7166 |
3.7166 |
1.0808 |
4.4290 |
2.3560 |
2.3560 |
3.9230 |
3.9230 |
1.7468 |
4.5697 |
4.5697 |
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Maximum atom distance is 4.5697Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
99.638 |
|
C1 |
S6 |
C3 |
99.638 |
|
C2 |
S5 |
C3 |
99.638 |
|
S4 |
C1 |
S6 |
116.380 |
|
S4 |
C2 |
S5 |
116.380 |
|
S5 |
C3 |
S6 |
116.380 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.793 |
|
S4 |
C1 |
H10 |
106.372 |
|
S4 |
C2 |
H8 |
109.793 |
|
S4 |
C2 |
H11 |
106.372 |
|
S5 |
C2 |
H8 |
109.793 |
|
S5 |
C2 |
H11 |
106.372 |
|
S5 |
C3 |
H9 |
109.793 |
|
S5 |
C3 |
H12 |
106.372 |
|
S6 |
C1 |
H7 |
109.793 |
|
S6 |
C1 |
H10 |
106.372 |
|
S6 |
C3 |
H9 |
109.793 |
|
S6 |
C3 |
H12 |
106.372 |
|
H7 |
C1 |
H10 |
107.700 |
|
H8 |
C2 |
H11 |
107.700 |
|
H9 |
C3 |
H12 |
107.700 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.