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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 S4N4 (Tetrasulfur tetranitride)
1A1 D2D
1910171554
InChI=1S/N4S4/c1-5-2-7-4-8-3-6-1 INChIKey=LTPQFVPQTZSJGS-UHFFFAOYNA-N
QCISD/3-21G*
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.3294 |
1.3294 |
0.0000 |
|
1.3294 |
1.3294 |
0.0000 |
| N2 |
-1.3294 |
1.3294 |
0.0000 |
|
-1.3294 |
1.3294 |
0.0000 |
| N3 |
-1.3294 |
-1.3294 |
0.0000 |
|
-1.3294 |
-1.3294 |
0.0000 |
| N4 |
1.3294 |
-1.3294 |
0.0000 |
|
1.3294 |
-1.3294 |
0.0000 |
| S5 |
0.0000 |
1.4466 |
0.9694 |
|
0.0000 |
1.4466 |
0.9694 |
| S6 |
0.0000 |
-1.4466 |
0.9694 |
|
0.0000 |
-1.4466 |
0.9694 |
| S7 |
1.4466 |
0.0000 |
-0.9694 |
|
1.4466 |
0.0000 |
-0.9694 |
| S8 |
-1.4466 |
0.0000 |
-0.9694 |
|
-1.4466 |
0.0000 |
-0.9694 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
N3 |
N4 |
S5 |
S6 |
S7 |
S8 |
| N1 |
| 2.6588 |
3.7601 |
2.6588 |
1.6495 |
3.2270 |
1.6495 |
3.2270 |
| N2 |
2.6588 |
| 2.6588 |
3.7601 |
1.6495 |
3.2270 |
3.2270 |
1.6495 |
| N3 |
3.7601 |
2.6588 |
| 2.6588 |
3.2270 |
1.6495 |
3.2270 |
1.6495 |
| N4 |
2.6588 |
3.7601 |
2.6588 |
| 3.2270 |
1.6495 |
1.6495 |
3.2270 |
| S5 |
1.6495 |
1.6495 |
3.2270 |
3.2270 |
| 2.8932 |
2.8186 |
2.8186 |
| S6 |
3.2270 |
3.2270 |
1.6495 |
1.6495 |
2.8932 |
| 2.8186 |
2.8186 |
| S7 |
1.6495 |
3.2270 |
3.2270 |
1.6495 |
2.8186 |
2.8186 |
| 2.8932 |
| S8 |
3.2270 |
1.6495 |
1.6495 |
3.2270 |
2.8186 |
2.8186 |
2.8932 |
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Maximum atom distance is 3.7601Å
between atoms N1 and N3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
S5 |
N2 |
107.402 |
|
N1 |
S7 |
N4 |
107.402 |
|
N2 |
S8 |
N3 |
107.402 |
|
N3 |
S6 |
N4 |
107.402 |
|
S5 |
N1 |
S7 |
117.384 |
|
S5 |
N2 |
S8 |
117.384 |
|
S6 |
N3 |
S8 |
117.384 |
|
S6 |
N4 |
S7 |
117.384 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.