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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
B2PLYP=FULLultrafine/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.5820 |
0.4130 |
|
1.5820 |
-0.0000 |
0.4130 |
| C2 |
1.3700 |
-0.7910 |
0.4130 |
|
-0.7910 |
1.3700 |
0.4130 |
| C3 |
-1.3700 |
-0.7910 |
0.4130 |
|
-0.7910 |
-1.3700 |
0.4130 |
| S4 |
1.5627 |
0.9022 |
-0.2612 |
|
0.9022 |
1.5627 |
-0.2612 |
| S5 |
0.0000 |
-1.8044 |
-0.2612 |
|
-1.8044 |
0.0000 |
-0.2612 |
| S6 |
-1.5627 |
0.9022 |
-0.2612 |
|
0.9022 |
-1.5627 |
-0.2612 |
| H7 |
0.0000 |
1.4834 |
1.5155 |
|
1.4834 |
-0.0000 |
1.5155 |
| H8 |
1.2847 |
-0.7417 |
1.5155 |
|
-0.7417 |
1.2847 |
1.5155 |
| H9 |
-1.2847 |
-0.7417 |
1.5155 |
|
-0.7417 |
-1.2847 |
1.5155 |
| H10 |
0.0000 |
2.6610 |
0.1859 |
|
2.6610 |
-0.0000 |
0.1859 |
| H11 |
2.3045 |
-1.3305 |
0.1859 |
|
-1.3305 |
2.3045 |
0.1859 |
| H12 |
-2.3045 |
-1.3305 |
0.1859 |
|
-1.3305 |
-2.3045 |
0.1859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
S5 |
S6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7400 |
2.7400 |
1.8326 |
3.4528 |
1.8326 |
1.1070 |
2.8750 |
2.8750 |
1.1027 |
3.7208 |
3.7208 |
| C2 |
2.7400 |
| 2.7400 |
1.8326 |
1.8326 |
3.4528 |
2.8750 |
1.1070 |
2.8750 |
3.7208 |
1.1027 |
3.7208 |
| C3 |
2.7400 |
2.7400 |
| 3.4528 |
1.8326 |
1.8326 |
2.8750 |
2.8750 |
1.1070 |
3.7208 |
3.7208 |
1.1027 |
| S4 |
1.8326 |
1.8326 |
3.4528 |
| 3.1254 |
3.1254 |
2.4365 |
2.4365 |
3.7372 |
2.3948 |
2.3948 |
4.4877 |
| S5 |
3.4528 |
1.8326 |
1.8326 |
3.1254 |
| 3.1254 |
3.7372 |
2.4365 |
2.4365 |
4.4877 |
2.3948 |
2.3948 |
| S6 |
1.8326 |
3.4528 |
1.8326 |
3.1254 |
3.1254 |
| 2.4365 |
3.7372 |
2.4365 |
2.3948 |
4.4877 |
2.3948 |
| H7 |
1.1070 |
2.8750 |
2.8750 |
2.4365 |
3.7372 |
2.4365 |
| 2.5693 |
2.5693 |
1.7761 |
3.8725 |
3.8725 |
| H8 |
2.8750 |
1.1070 |
2.8750 |
2.4365 |
2.4365 |
3.7372 |
2.5693 |
| 2.5693 |
3.8725 |
1.7761 |
3.8725 |
| H9 |
2.8750 |
2.8750 |
1.1070 |
3.7372 |
2.4365 |
2.4365 |
2.5693 |
2.5693 |
| 3.8725 |
3.8725 |
1.7761 |
| H10 |
1.1027 |
3.7208 |
3.7208 |
2.3948 |
4.4877 |
2.3948 |
1.7761 |
3.8725 |
3.8725 |
| 4.6090 |
4.6090 |
| H11 |
3.7208 |
1.1027 |
3.7208 |
2.3948 |
2.3948 |
4.4877 |
3.8725 |
1.7761 |
3.8725 |
4.6090 |
| 4.6090 |
| H12 |
3.7208 |
3.7208 |
1.1027 |
4.4877 |
2.3948 |
2.3948 |
3.8725 |
3.8725 |
1.7761 |
4.6090 |
4.6090 |
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Maximum atom distance is 4.6090Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S4 |
C2 |
96.761 |
|
C1 |
S6 |
C3 |
96.761 |
|
C2 |
S5 |
C3 |
96.761 |
|
S4 |
C1 |
S6 |
117.013 |
|
S4 |
C2 |
S5 |
117.013 |
|
S5 |
C3 |
S6 |
117.013 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S4 |
C1 |
H7 |
109.474 |
|
S4 |
C1 |
H10 |
106.691 |
|
S4 |
C2 |
H8 |
109.474 |
|
S4 |
C2 |
H11 |
106.691 |
|
S5 |
C2 |
H8 |
109.474 |
|
S5 |
C2 |
H11 |
106.691 |
|
S5 |
C3 |
H9 |
109.474 |
|
S5 |
C3 |
H12 |
106.691 |
|
S6 |
C1 |
H7 |
109.474 |
|
S6 |
C1 |
H10 |
106.691 |
|
S6 |
C3 |
H9 |
109.474 |
|
S6 |
C3 |
H12 |
106.691 |
|
H7 |
C1 |
H10 |
106.991 |
|
H8 |
C2 |
H11 |
106.991 |
|
H9 |
C3 |
H12 |
106.991 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.