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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-1799.718916
Energy at 298.15K-1799.723624
HF Energy-1798.941235
Nuclear repulsion energy788.677777
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 CID/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 734 683 0.00      
2 A1 628 585 0.00      
3 A1 205 190 0.00      
4 A2 815 758 0.00      
5 A2 273 254 0.00      
6 B1 728 677 0.00      
7 B1 370 345 0.00      
8 B2 1077 1003 100.23      
9 B2 608 565 126.66      
10 B2 176 164 0.03      
11 E 741 690 14.52      
11 E 741 690 14.53      
12 E 695 646 131.05      
12 E 695 646 131.07      
13 E 544 506 17.32      
13 E 544 506 17.32      
14 E 273 254 84.87      
14 E 273 254 84.95      

Unscaled Zero Point Vibrational Energy (zpe) 5059.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4708.1 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 CID/3-21G*
ABC
0.04957 0.04957 0.03795

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.296 1.296 0.000
N2 -1.296 1.296 0.000
N3 -1.296 -1.296 0.000
N4 1.296 -1.296 0.000
S5 0.000 1.415 0.960
S6 0.000 -1.415 0.960
S7 1.415 0.000 -0.960
S8 -1.415 0.000 -0.960

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.59243.66622.59241.61763.15471.61763.1547
N22.59242.59243.66621.61763.15473.15471.6176
N33.66622.59242.59243.15471.61763.15471.6176
N42.59243.66622.59243.15471.61761.61763.1547
S51.61761.61763.15473.15472.82962.77372.7737
S63.15473.15471.61761.61762.82962.77372.7737
S71.61763.15473.15471.61762.77372.77372.8296
S83.15471.61761.61763.15472.77372.77372.8296

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 106.508 N1 S7 N4 106.508
N2 S8 N3 106.508 N3 S6 N4 106.508
S5 N1 S7 118.038 S5 N2 S8 118.038
S6 N3 S8 118.038 S6 N4 S7 118.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability