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

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-1809.360101
Energy at 298.15K-1809.365181
HF Energy-1807.786685
Nuclear repulsion energy807.549611
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 QCISD/cc-pVTZ
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 761 727 0.00      
2 A1 590 564 0.00      
3 A1 244 233 0.00      
4 A2 779 744 0.00      
5 A2 286 274 0.00      
6 B1 778 743 0.00      
7 B1 366 350 0.00      
8 B2 985 941 81.20      
9 B2 575 550 66.85      
10 B2 207 198 0.90      
11 E 794 759 13.41      
11 E 794 759 13.42      
12 E 744 711 95.07      
12 E 744 711 95.07      
13 E 550 526 3.26      
13 E 550 526 3.26      
14 E 340 325 24.42      
14 E 340 325 24.41      

Unscaled Zero Point Vibrational Energy (zpe) 5214.3 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4982.2 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 QCISD/cc-pVTZ
ABC
0.05185 0.05185 0.04230

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.292 1.292 0.000
N2 -1.292 1.292 0.000
N3 -1.292 -1.292 0.000
N4 1.292 -1.292 0.000
S5 0.000 1.286 0.992
S6 0.000 -1.286 0.992
S7 1.286 0.000 -0.992
S8 -1.286 0.000 -0.992

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.58403.65432.58401.62893.04951.62893.0495
N22.58402.58403.65431.62893.04953.04951.6289
N33.65432.58402.58403.04951.62893.04951.6289
N42.58403.65432.58403.04951.62891.62893.0495
S51.62891.62893.04953.04952.57212.69152.6915
S63.04953.04951.62891.62892.57212.69152.6915
S71.62893.04953.04951.62892.69152.69152.5721
S83.04951.62891.62893.04952.69152.69152.5721

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 104.964 N1 S7 N4 104.964
N2 S8 N3 104.964 N3 S6 N4 104.964
S5 N1 S7 111.413 S5 N2 S8 111.413
S6 N3 S8 111.413 S6 N4 S7 111.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability