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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-1809.457594
Energy at 298.15K-1809.461998
HF Energy-1807.748905
Nuclear repulsion energy764.180170
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/aug-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 667 635 0.00      
2 A1 534 509 0.00      
3 A1 144 137 0.00      
4 A2 716 682 0.00      
5 A2 167 159 0.00      
6 B1 684 652 0.00      
7 B1 288 274 0.00      
8 B2 963 917 31.11      
9 B2 504 480 54.66      
10 B2 148 141 0.01      
11 E 1426 1359 2118.42      
11 E 1426 1359 2118.42      
12 E 687 655 11.15      
12 E 687 655 11.15      
13 E 466 444 45.46      
13 E 466 444 45.46      
14 E 342 326 7.95      
14 E 342 326 7.95      

Unscaled Zero Point Vibrational Energy (zpe) 5328.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5077.5 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/aug-cc-pVTZ
ABC
0.04681 0.04681 0.03403

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.340 1.340 0.000
N2 -1.340 1.340 0.000
N3 -1.340 -1.340 0.000
N4 1.340 -1.340 0.000
S5 0.000 1.517 0.937
S6 0.000 -1.517 0.937
S7 1.517 0.000 -0.937
S8 -1.517 0.000 -0.937

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.67953.78942.67951.64483.29171.64483.2917
N22.67952.67953.78941.64483.29173.29171.6448
N33.78942.67952.67953.29171.64483.29171.6448
N42.67953.78942.67953.29171.64481.64483.2917
S51.64481.64483.29173.29173.03422.84932.8493
S63.29173.29171.64481.64483.03422.84932.8493
S71.64483.29173.29171.64482.84932.84933.0342
S83.29171.64481.64483.29172.84932.84933.0342

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 109.086 N1 S7 N4 109.086
N2 S8 N3 109.086 N3 S6 N4 109.086
S5 N1 S7 120.035 S5 N2 S8 120.035
S6 N3 S8 120.035 S6 N4 S7 120.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability