|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
wB97X-D/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5853 |
0.4021 |
|
1.5853 |
-0.0000 |
0.4021 |
| C2 |
1.3729 |
-0.7926 |
0.4021 |
|
-0.7926 |
1.3729 |
0.4021 |
| C3 |
-1.3729 |
-0.7926 |
0.4021 |
|
-0.7926 |
-1.3729 |
0.4021 |
| S4 |
1.5365 |
0.8871 |
-0.2522 |
|
0.8871 |
1.5365 |
-0.2522 |
| S5 |
0.0000 |
-1.7742 |
-0.2522 |
|
-1.7742 |
0.0000 |
-0.2522 |
| S6 |
-1.5365 |
0.8871 |
-0.2522 |
|
0.8871 |
-1.5365 |
-0.2522 |
| H7 |
0.0000 |
1.5100 |
1.4899 |
|
1.5100 |
-0.0000 |
1.4899 |
| H8 |
1.3077 |
-0.7550 |
1.4899 |
|
-0.7550 |
1.3077 |
1.4899 |
| H9 |
-1.3077 |
-0.7550 |
1.4899 |
|
-0.7550 |
-1.3077 |
1.4899 |
| H10 |
0.0000 |
2.6383 |
0.1323 |
|
2.6383 |
-0.0000 |
0.1323 |
| H11 |
2.2848 |
-1.3191 |
0.1323 |
|
-1.3191 |
2.2848 |
0.1323 |
| H12 |
-2.2848 |
-1.3191 |
0.1323 |
|
-1.3191 |
-2.2848 |
0.1323 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7458 |
2.7458 |
1.8101 |
3.4226 |
1.8101 |
1.0904 |
2.8932 |
2.8932 |
1.0870 |
3.7052 |
3.7052 |
| C2 |
2.7458 |
| 2.7458 |
1.8101 |
1.8101 |
3.4226 |
2.8932 |
1.0904 |
2.8932 |
3.7052 |
1.0870 |
3.7052 |
| C3 |
2.7458 |
2.7458 |
| 3.4226 |
1.8101 |
1.8101 |
2.8932 |
2.8932 |
1.0904 |
3.7052 |
3.7052 |
1.0870 |
| S4 |
1.8101 |
1.8101 |
3.4226 |
| 3.0731 |
3.0731 |
2.4049 |
2.4049 |
3.7177 |
2.3612 |
2.3612 |
4.4292 |
| S5 |
3.4226 |
1.8101 |
1.8101 |
3.0731 |
| 3.0731 |
3.7177 |
2.4049 |
2.4049 |
4.4292 |
2.3612 |
2.3612 |
| S6 |
1.8101 |
3.4226 |
1.8101 |
3.0731 |
3.0731 |
| 2.4049 |
3.7177 |
2.4049 |
2.3612 |
4.4292 |
2.3612 |
| H7 |
1.0904 |
2.8932 |
2.8932 |
2.4049 |
3.7177 |
2.4049 |
| 2.6155 |
2.6155 |
1.7652 |
3.8817 |
3.8817 |
| H8 |
2.8932 |
1.0904 |
2.8932 |
2.4049 |
2.4049 |
3.7177 |
2.6155 |
| 2.6155 |
3.8817 |
1.7652 |
3.8817 |
| H9 |
2.8932 |
2.8932 |
1.0904 |
3.7177 |
2.4049 |
2.4049 |
2.6155 |
2.6155 |
| 3.8817 |
3.8817 |
1.7652 |
| H10 |
1.0870 |
3.7052 |
3.7052 |
2.3612 |
4.4292 |
2.3612 |
1.7652 |
3.8817 |
3.8817 |
| 4.5696 |
4.5696 |
| H11 |
3.7052 |
1.0870 |
3.7052 |
2.3612 |
2.3612 |
4.4292 |
3.8817 |
1.7652 |
3.8817 |
4.5696 |
| 4.5696 |
| H12 |
3.7052 |
3.7052 |
1.0870 |
4.4292 |
2.3612 |
2.3612 |
3.8817 |
3.8817 |
1.7652 |
4.5696 |
4.5696 |
|
Maximum atom distance is 4.5696Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
98.658 |
|
C1 |
S6 |
C3 |
98.658 |
|
C2 |
S5 |
C3 |
98.658 |
|
S4 |
C1 |
S6 |
116.177 |
|
S4 |
C2 |
S5 |
116.177 |
|
S5 |
C3 |
S6 |
116.177 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.511 |
|
S4 |
C1 |
H10 |
106.493 |
|
S4 |
C2 |
H8 |
109.511 |
|
S4 |
C2 |
H11 |
106.493 |
|
S5 |
C2 |
H8 |
109.511 |
|
S5 |
C2 |
H11 |
106.493 |
|
S5 |
C3 |
H9 |
109.511 |
|
S5 |
C3 |
H12 |
106.493 |
|
S6 |
C1 |
H7 |
109.511 |
|
S6 |
C1 |
H10 |
106.493 |
|
S6 |
C3 |
H9 |
109.511 |
|
S6 |
C3 |
H12 |
106.493 |
|
H7 |
C1 |
H10 |
108.330 |
|
H8 |
C2 |
H11 |
108.330 |
|
H9 |
C3 |
H12 |
108.330 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.