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

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-1809.139059
Energy at 298.15K-1809.144031
HF Energy-1807.663202
Nuclear repulsion energy799.178662
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 MP3=FULL/TZVP
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 764 713 0.00      
2 A1 592 553 0.00      
3 A1 232 217 0.00      
4 A2 772 721 0.00      
5 A2 283 264 0.00      
6 B1 765 714 0.00      
7 B1 366 342 0.00      
8 B2 1013 946 95.90      
9 B2 597 557 87.12      
10 B2 174 162 0.97      
11 E 780 728 13.88      
11 E 780 728 13.88      
12 E 744 695 132.41      
12 E 744 695 132.41      
13 E 538 502 3.22      
13 E 538 502 3.22      
14 E 333 311 29.81      
14 E 333 311 29.82      

Unscaled Zero Point Vibrational Energy (zpe) 5173.6 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4830.6 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 MP3=FULL/TZVP
ABC
0.05075 0.05075 0.04101

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.297 1.297 0.000
N2 -1.297 1.297 0.000
N3 -1.297 -1.297 0.000
N4 1.297 -1.297 0.000
S5 0.000 1.320 0.995
S6 0.000 -1.320 0.995
S7 1.320 0.000 -0.995
S8 -1.320 0.000 -0.995

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.59353.66772.59351.63463.08491.63463.0849
N22.59352.59353.66771.63463.08493.08491.6346
N33.66772.59352.59353.08491.63463.08491.6346
N42.59353.66772.59353.08491.63461.63463.0849
S51.63461.63463.08493.08492.63912.72812.7281
S63.08493.08491.63461.63462.63912.72812.7281
S71.63463.08493.08491.63462.72812.72812.6391
S83.08491.63461.63463.08492.72812.72812.6391

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 104.987 N1 S7 N4 104.987
N2 S8 N3 104.987 N3 S6 N4 104.987
S5 N1 S7 113.120 S5 N2 S8 113.120
S6 N3 S8 113.120 S6 N4 S7 113.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability