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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-78.705532
Energy at 298.15K 
HF Energy-77.614949
Nuclear repulsion energy155.625334
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 MP2/CEP-121G
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 554 540 0.00      
2 A1 394 385 0.00      
3 A1 88 86 0.00      
4 A2 342 333 0.00      
5 A2 255i 249i 0.00      
6 B1 617 603 0.00      
7 B1 199 194 0.00      
8 B2 745 727 0.95      
9 B2 453 442 69.85      
10 B2 112 109 1.53      
11 E 6789 6626 34774.79      
11 E 6789 6626 34774.78      
12 E 947 924 3958.75      
12 E 947 924 3958.75      
13 E 394 384 53.84      
13 E 394 384 53.84      
14 E 320 312 30.09      
14 E 320 312 30.09      

Unscaled Zero Point Vibrational Energy (zpe) 10073.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9831.9 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 MP2/CEP-121G
ABC
0.03436 0.03436 0.02117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.580 1.580 0.000
N2 -1.580 1.580 0.000
N3 -1.580 -1.580 0.000
N4 1.580 -1.580 0.000
S5 0.000 2.009 0.850
S6 0.000 -2.009 0.850
S7 2.009 0.000 -0.850
S8 -2.009 0.000 -0.850

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N13.16064.46973.16061.84524.01331.84524.0133
N23.16063.16064.46971.84524.01334.01331.8452
N34.46973.16063.16064.01331.84524.01331.8452
N43.16064.46973.16064.01331.84521.84524.0133
S51.84521.84524.01334.01334.01893.31193.3119
S64.01334.01331.84521.84524.01893.31193.3119
S71.84524.01334.01331.84523.31193.31194.0189
S84.01331.84521.84524.01333.31193.31194.0189

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 117.837 N1 S7 N4 117.837
N2 S8 N3 117.837 N3 S6 N4 117.837
S5 N1 S7 127.649 S5 N2 S8 127.649
S6 N3 S8 127.649 S6 N4 S7 127.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability