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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
BLYP/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.6223 |
0.4135 |
|
0.0000 |
1.6223 |
0.4135 |
| C2 |
1.4049 |
-0.8111 |
0.4135 |
|
1.4049 |
-0.8111 |
0.4135 |
| C3 |
-1.4049 |
-0.8111 |
0.4135 |
|
-1.4049 |
-0.8111 |
0.4135 |
| S4 |
1.5756 |
0.9097 |
-0.2583 |
|
1.5756 |
0.9097 |
-0.2583 |
| S5 |
0.0000 |
-1.8194 |
-0.2583 |
|
0.0000 |
-1.8194 |
-0.2583 |
| S6 |
-1.5756 |
0.9097 |
-0.2583 |
|
-1.5756 |
0.9097 |
-0.2583 |
| H7 |
0.0000 |
1.5407 |
1.5162 |
|
0.0000 |
1.5407 |
1.5162 |
| H8 |
1.3343 |
-0.7704 |
1.5162 |
|
1.3343 |
-0.7704 |
1.5162 |
| H9 |
-1.3343 |
-0.7704 |
1.5162 |
|
-1.3343 |
-0.7704 |
1.5162 |
| H10 |
0.0000 |
2.6889 |
0.1348 |
|
0.0000 |
2.6889 |
0.1348 |
| H11 |
2.3287 |
-1.3445 |
0.1348 |
|
2.3287 |
-1.3445 |
0.1348 |
| H12 |
-2.3287 |
-1.3445 |
0.1348 |
|
-2.3287 |
-1.3445 |
0.1348 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.8098 |
2.8098 |
1.8552 |
3.5066 |
1.8552 |
1.1057 |
2.9531 |
2.9531 |
1.1025 |
3.7818 |
3.7818 |
| C2 |
2.8098 |
| 2.8098 |
1.8552 |
1.8552 |
3.5066 |
2.9531 |
1.1057 |
2.9531 |
3.7818 |
1.1025 |
3.7818 |
| C3 |
2.8098 |
2.8098 |
| 3.5066 |
1.8552 |
1.8552 |
2.9531 |
2.9531 |
1.1057 |
3.7818 |
3.7818 |
1.1025 |
| S4 |
1.8552 |
1.8552 |
3.5066 |
| 3.1512 |
3.1512 |
2.4555 |
2.4555 |
3.7998 |
2.4089 |
2.4089 |
4.5254 |
| S5 |
3.5066 |
1.8552 |
1.8552 |
3.1512 |
| 3.1512 |
3.7998 |
2.4555 |
2.4555 |
4.5254 |
2.4089 |
2.4089 |
| S6 |
1.8552 |
3.5066 |
1.8552 |
3.1512 |
3.1512 |
| 2.4555 |
3.7998 |
2.4555 |
2.4089 |
4.5254 |
2.4089 |
| H7 |
1.1057 |
2.9531 |
2.9531 |
2.4555 |
3.7998 |
2.4555 |
| 2.6686 |
2.6686 |
1.7962 |
3.9567 |
3.9567 |
| H8 |
2.9531 |
1.1057 |
2.9531 |
2.4555 |
2.4555 |
3.7998 |
2.6686 |
| 2.6686 |
3.9567 |
1.7962 |
3.9567 |
| H9 |
2.9531 |
2.9531 |
1.1057 |
3.7998 |
2.4555 |
2.4555 |
2.6686 |
2.6686 |
| 3.9567 |
3.9567 |
1.7962 |
| H10 |
1.1025 |
3.7818 |
3.7818 |
2.4089 |
4.5254 |
2.4089 |
1.7962 |
3.9567 |
3.9567 |
| 4.6574 |
4.6574 |
| H11 |
3.7818 |
1.1025 |
3.7818 |
2.4089 |
2.4089 |
4.5254 |
3.9567 |
1.7962 |
3.9567 |
4.6574 |
| 4.6574 |
| H12 |
3.7818 |
3.7818 |
1.1025 |
4.5254 |
2.4089 |
2.4089 |
3.9567 |
3.9567 |
1.7962 |
4.6574 |
4.6574 |
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Maximum atom distance is 4.6574Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
98.454 |
|
C1 |
S6 |
C3 |
98.454 |
|
C2 |
S5 |
C3 |
98.454 |
|
S4 |
C1 |
S6 |
116.275 |
|
S4 |
C2 |
S5 |
116.275 |
|
S5 |
C3 |
S6 |
116.275 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.439 |
|
S4 |
C1 |
H10 |
106.266 |
|
S4 |
C2 |
H8 |
109.439 |
|
S4 |
C2 |
H11 |
106.266 |
|
S5 |
C2 |
H8 |
109.439 |
|
S5 |
C2 |
H11 |
106.266 |
|
S5 |
C3 |
H9 |
109.439 |
|
S5 |
C3 |
H12 |
106.266 |
|
S6 |
C1 |
H7 |
109.439 |
|
S6 |
C1 |
H10 |
106.266 |
|
S6 |
C3 |
H9 |
109.439 |
|
S6 |
C3 |
H12 |
106.266 |
|
H7 |
C1 |
H10 |
108.871 |
|
H8 |
C2 |
H11 |
108.871 |
|
H9 |
C3 |
H12 |
108.871 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.