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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1808.616754
Energy at 298.15K-1808.621992
HF Energy-1807.647496
Nuclear repulsion energy809.150723
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/6-311G*
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 807 749 0.00      
2 A1 625 580 0.00      
3 A1 230 213 0.00      
4 A2 854 794 0.00      
5 A2 304 283 0.00      
6 B1 805 748 0.00      
7 B1 384 357 0.00      
8 B2 1094 1016 131.99      
9 B2 629 585 119.66      
10 B2 189 176 1.66      
11 E 815 757 25.06      
11 E 815 757 25.06      
12 E 779 724 153.65      
12 E 779 724 153.65      
13 E 574 533 5.63      
13 E 574 533 5.63      
14 E 344 320 61.10      
14 E 344 320 61.11      

Unscaled Zero Point Vibrational Energy (zpe) 5472.0 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5084.0 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/6-311G*
ABC
0.05200 0.05200 0.04174

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.274 1.274 0.000
N2 -1.274 1.274 0.000
N3 -1.274 -1.274 0.000
N4 1.274 -1.274 0.000
S5 0.000 1.318 0.978
S6 0.000 -1.318 0.978
S7 1.318 0.000 -0.978
S8 -1.318 0.000 -0.978

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.54823.60372.54821.60663.04891.60663.0489
N22.54822.54823.60371.60663.04893.04891.6066
N33.60372.54822.54823.04891.60663.04891.6066
N42.54823.60372.54823.04891.60661.60663.0489
S51.60661.60663.04893.04892.63512.70112.7011
S63.04893.04891.60661.60662.63512.70112.7011
S71.60663.04893.04891.60662.70112.70112.6351
S83.04891.60661.60663.04892.70112.70112.6351

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 104.938 N1 S7 N4 104.938
N2 S8 N3 104.938 N3 S6 N4 104.938
S5 N1 S7 114.411 S5 N2 S8 114.411
S6 N3 S8 114.411 S6 N4 S7 114.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability