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

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1809.337186
Energy at 298.15K-1809.342373
HF Energy-1807.788242
Nuclear repulsion energy809.064980
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/cc-pVTZ
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 783 739 0.00      
2 A1 603 570 0.00      
3 A1 245 232 0.00      
4 A2 800 755 0.00      
5 A2 294 278 0.00      
6 B1 798 754 0.00      
7 B1 373 353 0.00      
8 B2 1026 970 112.77      
9 B2 590 557 74.22      
10 B2 188 178 1.21      
11 E 808 763 40.66      
11 E 808 763 40.66      
12 E 766 724 91.38      
12 E 766 724 91.38      
13 E 562 531 3.39      
13 E 562 531 3.39      
14 E 353 333 23.21      
14 E 353 333 23.21      

Unscaled Zero Point Vibrational Energy (zpe) 5338.9 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 5043.6 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/cc-pVTZ
ABC
0.05208 0.05208 0.04217

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.288 1.288 0.000
N2 -1.288 1.288 0.000
N3 -1.288 -1.288 0.000
N4 1.288 -1.288 0.000
S5 0.000 1.293 0.984
S6 0.000 -1.293 0.984
S7 1.293 0.000 -0.984
S8 -1.293 0.000 -0.984

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.57593.64282.57591.62073.04791.62073.0479
N22.57592.57593.64281.62073.04793.04791.6207
N33.64282.57592.57593.04791.62073.04791.6207
N42.57593.64282.57593.04791.62071.62073.0479
S51.62071.62073.04793.04792.58672.68652.6865
S63.04793.04791.62071.62072.58672.68652.6865
S71.62073.04793.04791.62072.68652.68652.5867
S83.04791.62071.62073.04792.68652.68652.5867

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 105.249 N1 S7 N4 105.249
N2 S8 N3 105.249 N3 S6 N4 105.249
S5 N1 S7 111.950 S5 N2 S8 111.950
S6 N3 S8 111.950 S6 N4 S7 111.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability