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

using model chemistry: MP3=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-1799.133253
Energy at 298.15K 
HF Energy-1798.330651
Nuclear repulsion energy737.952626
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 MP3=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 602 602 0.00      
2 A1 536 536 0.00      
3 A1 224 224 0.00      
4 A2 576 576 0.00      
5 A2 197 197 0.00      
6 B1 554 554 0.00      
7 B1 317 317 0.00      
8 B2 811 811 10.31      
9 B2 465 465 60.75      
10 B2 185 185 0.23      
11 E 615 615 12.68      
11 E 615 615 12.68      
12 E 488 488 6.62      
12 E 488 488 6.62      
13 E 431 431 46.79      
13 E 431 431 46.79      
14 E 137i 137i 22.90      
14 E 137i 137i 22.90      

Unscaled Zero Point Vibrational Energy (zpe) 3630.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3630.8 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 MP3=FULL/3-21G
ABC
0.04336 0.04336 0.03460

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.406 1.406 0.000
N2 -1.406 1.406 0.000
N3 -1.406 -1.406 0.000
N4 1.406 -1.406 0.000
S5 0.000 1.442 1.065
S6 0.000 -1.442 1.065
S7 1.442 0.000 -1.065
S8 -1.442 0.000 -1.065

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.81153.97602.81151.76413.34961.76413.3496
N22.81152.81153.97601.76413.34963.34961.7641
N33.97602.81152.81153.34961.76413.34961.7641
N42.81153.97602.81153.34961.76411.76413.3496
S51.76411.76413.34963.34962.88372.94912.9491
S63.34963.34961.76411.76412.88372.94912.9491
S71.76413.34963.34961.76412.94912.94912.8837
S83.34961.76411.76413.34962.94912.94912.8837

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 105.659 N1 S7 N4 105.659
N2 S8 N3 105.659 N3 S6 N4 105.659
S5 N1 S7 113.407 S5 N2 S8 113.407
S6 N3 S8 113.407 S6 N4 S7 113.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability