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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-1807.700836
Energy at 298.15K-1807.704686
HF Energy-1807.069217
Nuclear repulsion energy735.922446
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/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 632 591 0.00      
2 A1 547 512 0.00      
3 A1 182 170 0.00      
4 A2 613 573 0.00      
5 A2 200 187 0.00      
6 B1 565 528 0.00      
7 B1 312 291 0.00      
8 B2 891 833 25.67      
9 B2 490 458 97.38      
10 B2 155 145 0.07      
11 E 731 684 0.15      
11 E 731 684 0.15      
12 E 627 586 54.05      
12 E 627 586 54.03      
13 E 464 434 36.22      
13 E 464 434 36.20      
14 E 258 241 8.56      
14 E 258 241 8.56      

Unscaled Zero Point Vibrational Energy (zpe) 4371.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4088.4 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/6-31G
ABC
0.04313 0.04313 0.03357

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.395 1.395 0.000
N2 -1.395 1.395 0.000
N3 -1.395 -1.395 0.000
N4 1.395 -1.395 0.000
S5 0.000 1.491 1.046
S6 0.000 -1.491 1.046
S7 1.491 0.000 -1.046
S8 -1.491 0.000 -1.046

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.78913.94442.78911.74573.37111.74573.3711
N22.78912.78913.94441.74573.37113.37111.7457
N33.94442.78912.78913.37111.74573.37111.7457
N42.78913.94442.78913.37111.74571.74573.3711
S51.74571.74573.37113.37112.98202.96972.9697
S63.37113.37111.74571.74572.98202.96972.9697
S71.74573.37113.37111.74572.96972.96972.9820
S83.37111.74571.74573.37112.96972.96972.9820

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 106.044 N1 S7 N4 106.044
N2 S8 N3 106.044 N3 S6 N4 106.044
S5 N1 S7 116.553 S5 N2 S8 116.553
S6 N3 S8 116.553 S6 N4 S7 116.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability