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All results from a given calculation for S4N4 (Tetrasulfur tetranitride)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-1808.887135
Energy at 298.15K-1808.891706
HF Energy-1807.458848
Nuclear repulsion energy746.322758
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 636 594 0.00      
2 A1 541 505 0.00      
3 A1 141 132 0.00      
4 A2 672 628 0.00      
5 A2 113 106 0.00      
6 B1 664 621 0.00      
7 B1 282 263 0.00      
8 B2 953 890 30.84      
9 B2 509 475 77.76      
10 B2 144 135 0.93      
11 E 2059 1924 15021.90      
11 E 2059 1924 15021.90      
12 E 780 729 135.69      
12 E 780 729 135.69      
13 E 517 483 166.40      
13 E 517 483 166.40      
14 E 433 404 0.06      
14 E 433 404 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 6116.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5714.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G**
ABC
0.04482 0.04482 0.03097

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.369 1.369 0.000
N2 -1.369 1.369 0.000
N3 -1.369 -1.369 0.000
N4 1.369 -1.369 0.000
S5 0.000 1.617 0.901
S6 0.000 -1.617 0.901
S7 1.617 0.000 -0.901
S8 -1.617 0.000 -0.901

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.73863.87292.73861.65793.40651.65793.4065
N22.73862.73863.87291.65793.40653.40651.6579
N33.87292.73862.73863.40651.65793.40651.6579
N42.73863.87292.73863.40651.65791.65793.4065
S51.65791.65793.40653.40653.23362.91182.9118
S63.40653.40651.65791.65793.23362.91182.9118
S71.65793.40653.40651.65792.91182.91183.2336
S83.40651.65791.65793.40652.91182.91183.2336

picture of Tetrasulfur tetranitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S5 N2 111.359 N1 S7 N4 111.359
N2 S8 N3 111.359 N3 S6 N4 111.359
S5 N1 S7 122.835 S5 N2 S8 122.835
S6 N3 S8 122.835 S6 N4 S7 122.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability