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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
PBEPBEultrafine/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5981 |
0.4070 |
|
0.0000 |
1.5981 |
0.4070 |
| C2 |
1.3840 |
-0.7990 |
0.4070 |
|
1.3840 |
-0.7990 |
0.4070 |
| C3 |
-1.3840 |
-0.7990 |
0.4070 |
|
-1.3840 |
-0.7990 |
0.4070 |
| S4 |
1.5594 |
0.9003 |
-0.2556 |
|
1.5594 |
0.9003 |
-0.2556 |
| S5 |
0.0000 |
-1.8006 |
-0.2556 |
|
0.0000 |
-1.8006 |
-0.2556 |
| S6 |
-1.5594 |
0.9003 |
-0.2556 |
|
-1.5594 |
0.9003 |
-0.2556 |
| H7 |
0.0000 |
1.5210 |
1.5093 |
|
0.0000 |
1.5210 |
1.5093 |
| H8 |
1.3172 |
-0.7605 |
1.5093 |
|
1.3172 |
-0.7605 |
1.5093 |
| H9 |
-1.3172 |
-0.7605 |
1.5093 |
|
-1.3172 |
-0.7605 |
1.5093 |
| H10 |
0.0000 |
2.6658 |
0.1388 |
|
0.0000 |
2.6658 |
0.1388 |
| H11 |
2.3087 |
-1.3329 |
0.1388 |
|
2.3087 |
-1.3329 |
0.1388 |
| H12 |
-2.3087 |
-1.3329 |
0.1388 |
|
-2.3087 |
-1.3329 |
0.1388 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7680 |
2.7680 |
1.8324 |
3.4627 |
1.8324 |
1.1050 |
2.9177 |
2.9177 |
1.1009 |
3.7407 |
3.7407 |
| C2 |
2.7680 |
| 2.7680 |
1.8324 |
1.8324 |
3.4627 |
2.9177 |
1.1050 |
2.9177 |
3.7407 |
1.1009 |
3.7407 |
| C3 |
2.7680 |
2.7680 |
| 3.4627 |
1.8324 |
1.8324 |
2.9177 |
2.9177 |
1.1050 |
3.7407 |
3.7407 |
1.1009 |
| S4 |
1.8324 |
1.8324 |
3.4627 |
| 3.1188 |
3.1188 |
2.4355 |
2.4355 |
3.7614 |
2.3884 |
2.3884 |
4.4838 |
| S5 |
3.4627 |
1.8324 |
1.8324 |
3.1188 |
| 3.1188 |
3.7614 |
2.4355 |
2.4355 |
4.4838 |
2.3884 |
2.3884 |
| S6 |
1.8324 |
3.4627 |
1.8324 |
3.1188 |
3.1188 |
| 2.4355 |
3.7614 |
2.4355 |
2.3884 |
4.4838 |
2.3884 |
| H7 |
1.1050 |
2.9177 |
2.9177 |
2.4355 |
3.7614 |
2.4355 |
| 2.6345 |
2.6345 |
1.7857 |
3.9183 |
3.9183 |
| H8 |
2.9177 |
1.1050 |
2.9177 |
2.4355 |
2.4355 |
3.7614 |
2.6345 |
| 2.6345 |
3.9183 |
1.7857 |
3.9183 |
| H9 |
2.9177 |
2.9177 |
1.1050 |
3.7614 |
2.4355 |
2.4355 |
2.6345 |
2.6345 |
| 3.9183 |
3.9183 |
1.7857 |
| H10 |
1.1009 |
3.7407 |
3.7407 |
2.3884 |
4.4838 |
2.3884 |
1.7857 |
3.9183 |
3.9183 |
| 4.6173 |
4.6173 |
| H11 |
3.7407 |
1.1009 |
3.7407 |
2.3884 |
2.3884 |
4.4838 |
3.9183 |
1.7857 |
3.9183 |
4.6173 |
| 4.6173 |
| H12 |
3.7407 |
3.7407 |
1.1009 |
4.4838 |
2.3884 |
2.3884 |
3.9183 |
3.9183 |
1.7857 |
4.6173 |
4.6173 |
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Maximum atom distance is 4.6173Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
98.102 |
|
C1 |
S6 |
C3 |
98.102 |
|
C2 |
S5 |
C3 |
98.102 |
|
S4 |
C1 |
S6 |
116.646 |
|
S4 |
C2 |
S5 |
116.646 |
|
S5 |
C3 |
S6 |
116.646 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.521 |
|
S4 |
C1 |
H10 |
106.334 |
|
S4 |
C2 |
H8 |
109.521 |
|
S4 |
C2 |
H11 |
106.334 |
|
S5 |
C2 |
H8 |
109.521 |
|
S5 |
C2 |
H11 |
106.334 |
|
S5 |
C3 |
H9 |
109.521 |
|
S5 |
C3 |
H12 |
106.334 |
|
S6 |
C1 |
H7 |
109.521 |
|
S6 |
C1 |
H10 |
106.334 |
|
S6 |
C3 |
H9 |
109.521 |
|
S6 |
C3 |
H12 |
106.334 |
|
H7 |
C1 |
H10 |
108.099 |
|
H8 |
C2 |
H11 |
108.099 |
|
H9 |
C3 |
H12 |
108.099 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.