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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1800.028245
Energy at 298.15K 
HF Energy-1798.878577
Nuclear repulsion energy729.249868
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 MP2/3-21G*
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 584 556 0.00      
2 A1 506 481 0.00      
3 A1 127 120 0.00      
4 A2 554 527 0.00      
5 A2 5i 4i 0.00      
6 B1 595 566 0.00      
7 B1 278 264 0.00      
8 B2 880 837 15.32      
9 B2 489 465 70.63      
10 B2 135 128 1.36      
11 E 4869 4632 605541.70      
11 E 4869 4632 605541.50      
12 E 1198 1140 192.88      
12 E 1198 1140 192.88      
13 E 504 480 39.21      
13 E 504 480 39.21      
14 E 441 419 15.90      
14 E 441 419 15.90      

Unscaled Zero Point Vibrational Energy (zpe) 9083.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8640.7 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 MP2/3-21G*
ABC
0.04298 0.04298 0.02857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.408 1.408 0.000
N2 -1.408 1.408 0.000
N3 -1.408 -1.408 0.000
N4 1.408 -1.408 0.000
S5 0.000 1.696 0.872
S6 0.000 -1.696 0.872
S7 1.696 0.000 -0.872
S8 -1.696 0.000 -0.872

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.81603.98252.81601.68103.51841.68103.5184
N22.81602.81603.98251.68103.51843.51841.6810
N33.98252.81602.81603.51841.68103.51841.6810
N42.81603.98252.81603.51841.68101.68103.5184
S51.68101.68103.51843.51843.39262.96572.9657
S63.51843.51841.68101.68103.39262.96572.9657
S71.68103.51843.51841.68102.96572.96573.3926
S83.51841.68101.68103.51842.96572.96573.3926

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 113.776 N1 S7 N4 113.776
N2 S8 N3 113.776 N3 S6 N4 113.776
S5 N1 S7 123.799 S5 N2 S8 123.799
S6 N3 S8 123.799 S6 N4 S7 123.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability