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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-1799.317755
Energy at 298.15K 
HF Energy-1798.221407
Nuclear repulsion energy656.469273
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/3-21G
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 557 532 0.00      
2 A1 394 376 0.00      
3 A1 83 79 0.00      
4 A2 369 352 0.00      
5 A2 208i 199i 0.00      
6 B1 627 599 0.00      
7 B1 203 193 0.00      
8 B2 759 725 0.00      
9 B2 457 437 58.14      
10 B2 115 110 2.66      
11 E 9473 9045 195114.70      
11 E 9473 9045 195114.60      
12 E 957 913 3251.89      
12 E 957 913 3251.89      
13 E 407 389 20.25      
13 E 407 389 20.25      
14 E 334 319 39.91      
14 E 334 319 39.91      

Unscaled Zero Point Vibrational Energy (zpe) 12848.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12267.6 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/3-21G
ABC
0.03511 0.03511 0.02129

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.581 1.581 0.000
N2 -1.581 1.581 0.000
N3 -1.581 -1.581 0.000
N4 1.581 -1.581 0.000
S5 0.000 2.001 0.811
S6 0.000 -2.001 0.811
S7 2.001 0.000 -0.811
S8 -2.001 0.000 -0.811

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N13.16214.47183.16211.82603.99851.82603.9985
N23.16213.16214.47181.82603.99853.99851.8260
N34.47183.16213.16213.99851.82603.99851.8260
N43.16214.47183.16213.99851.82601.82603.9985
S51.82601.82603.99853.99854.00163.26193.2619
S63.99853.99851.82601.82604.00163.26193.2619
S71.82603.99853.99851.82603.26193.26194.0016
S83.99851.82601.82603.99853.26193.26194.0016

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 119.957 N1 S7 N4 119.957
N2 S8 N3 119.957 N3 S6 N4 119.957
S5 N1 S7 126.553 S5 N2 S8 126.553
S6 N3 S8 126.553 S6 N4 S7 126.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability