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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-257.674922
Energy at 298.15K 
HF Energy-256.614254
Nuclear repulsion energy219.784430
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/LANL2DZ
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 534 515 0.00      
2 A1 401 386 0.00      
3 A1 92 88 0.00      
4 A2 405 390 0.00      
5 A2 202i 195i 0.00      
6 B1 601 579 0.00      
7 B1 207 199 0.00      
8 B2 774 745 1.37      
9 B2 446 430 75.69      
10 B2 115 110 1.95      
11 E 8573 8256 108171.20      
11 E 8573 8256 108171.20      
12 E 902 869 3110.96      
12 E 902 869 3110.96      
13 E 397 382 47.10      
13 E 397 382 47.10      
14 E 328 316 26.40      
14 E 328 316 26.40      

Unscaled Zero Point Vibrational Energy (zpe) 11885.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11446.6 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/LANL2DZ
ABC
0.03488 0.03488 0.02151

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.557 1.557 0.000
N2 -1.557 1.557 0.000
N3 -1.557 -1.557 0.000
N4 1.557 -1.557 0.000
S5 0.000 2.001 0.845
S6 0.000 -2.001 0.845
S7 2.001 0.000 -0.845
S8 -2.001 0.000 -0.845

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N13.11404.40383.11401.82663.97511.82663.9751
N23.11403.11404.40381.82663.97513.97511.8266
N34.40383.11403.11403.97511.82663.97511.8266
N43.11404.40383.11403.97511.82661.82663.9751
S51.82661.82663.97513.97514.00283.29713.2971
S63.97513.97511.82661.82664.00283.29713.2971
S71.82663.97513.97511.82663.29713.29714.0028
S83.97511.82661.82663.97513.29713.29714.0028

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 116.943 N1 S7 N4 116.943
N2 S8 N3 116.943 N3 S6 N4 116.943
S5 N1 S7 128.978 S5 N2 S8 128.978
S6 N3 S8 128.978 S6 N4 S7 128.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability