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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-1809.565374
Energy at 298.15K-1809.570029
HF Energy-1807.593809
Nuclear repulsion energy749.282819
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=FULL/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 637 604 0.00      
2 A1 545 517 0.00      
3 A1 138 131 0.00      
4 A2 686 651 0.00      
5 A2 131 124 0.00      
6 B1 654 620 0.00      
7 B1 283 269 0.00      
8 B2 963 914 37.49      
9 B2 514 488 80.90      
10 B2 140 133 0.68      
11 E 2091 1984 16786.59      
11 E 2091 1984 16786.59      
12 E 767 728 143.38      
12 E 767 728 143.38      
13 E 536 509 183.71      
13 E 536 509 183.71      
14 E 433 411 0.26      
14 E 433 411 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 6172.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5855.4 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 MP2=FULL/6-311G**
ABC
0.04512 0.04512 0.03122

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.358 1.358 0.000
N2 -1.358 1.358 0.000
N3 -1.358 -1.358 0.000
N4 1.358 -1.358 0.000
S5 0.000 1.614 0.900
S6 0.000 -1.614 0.900
S7 1.614 0.000 -0.900
S8 -1.614 0.000 -0.900

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.71693.84232.71691.64963.39001.64963.3900
N22.71692.71693.84231.64963.39003.39001.6496
N33.84232.71692.71693.39001.64963.39001.6496
N42.71693.84232.71693.39001.64961.64963.3900
S51.64961.64963.39003.39003.22832.90732.9073
S63.39003.39001.64961.64963.22832.90732.9073
S71.64963.39003.39001.64962.90732.90733.2283
S83.39001.64961.64963.39002.90732.90733.2283

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 110.878 N1 S7 N4 110.878
N2 S8 N3 110.878 N3 S6 N4 110.878
S5 N1 S7 123.577 S5 N2 S8 123.577
S6 N3 S8 123.577 S6 N4 S7 123.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability