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

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-1807.872291
Energy at 298.15K-1807.875228
HF Energy-1807.064701
Nuclear repulsion energy732.554792
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/6-31G
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 599 599 0.00      
2 A1 521 521 0.00      
3 A1 219 219 0.00      
4 A2 565 565 0.00      
5 A2 202 202 0.00      
6 B1 551 551 0.00      
7 B1 304 304 0.00      
8 B2 797 797 20.84      
9 B2 456 456 67.43      
10 B2 167 167 0.09      
11 E 645 645 1.17      
11 E 645 645 1.17      
12 E 480 480 39.41      
12 E 480 480 39.42      
13 E 437 437 49.71      
13 E 437 437 49.71      
14 E 88 88 9.59      
14 E 88 88 9.59      

Unscaled Zero Point Vibrational Energy (zpe) 3839.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3839.8 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/6-31G
ABC
0.04259 0.04259 0.03445

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.409 1.409 0.000
N2 -1.409 1.409 0.000
N3 -1.409 -1.409 0.000
N4 1.409 -1.409 0.000
S5 0.000 1.445 1.087
S6 0.000 -1.445 1.087
S7 1.445 0.000 -1.087
S8 -1.445 0.000 -1.087

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.81843.98582.81841.78013.36331.78013.3633
N22.81842.81843.98581.78013.36333.36331.7801
N33.98582.81842.81843.36331.78013.36331.7801
N42.81843.98582.81843.36331.78011.78013.3633
S51.78011.78013.36333.36332.88922.98342.9834
S63.36333.36331.78011.78012.88922.98342.9834
S71.78013.36333.36331.78012.98342.98342.8892
S83.36331.78011.78013.36332.98342.98342.8892

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 104.678 N1 S7 N4 104.678
N2 S8 N3 104.678 N3 S6 N4 104.678
S5 N1 S7 113.854 S5 N2 S8 113.854
S6 N3 S8 113.854 S6 N4 S7 113.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability