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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-1808.779889
Energy at 298.15K-1808.784343
HF Energy-1807.501766
Nuclear repulsion energy786.210427
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 QCISD/6-31G**
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 716 674 0.00      
2 A1 588 553 0.00      
3 A1 206 194 0.00      
4 A2 749 705 0.00      
5 A2 250 235 0.00      
6 B1 734 691 0.00      
7 B1 344 324 0.00      
8 B2 988 930 75.91      
9 B2 569 536 96.02      
10 B2 171 161 0.16      
11 E 725 682 1.81      
11 E 725 682 1.82      
12 E 695 654 120.08      
12 E 695 654 120.09      
13 E 515 485 8.40      
13 E 515 485 8.39      
14 E 256 241 48.68      
14 E 256 241 48.73      

Unscaled Zero Point Vibrational Energy (zpe) 4847.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4563.4 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 QCISD/6-31G**
ABC
0.04929 0.04929 0.03850

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.313 1.313 0.000
N2 -1.313 1.313 0.000
N3 -1.313 -1.313 0.000
N4 1.313 -1.313 0.000
S5 0.000 1.383 0.981
S6 0.000 -1.383 0.981
S7 1.383 0.000 -0.981
S8 -1.383 0.000 -0.981

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.62623.71402.62621.64063.15561.64063.1556
N22.62622.62623.71401.64063.15563.15561.6406
N33.71402.62622.62623.15561.64063.15561.6406
N42.62623.71402.62623.15561.64061.64063.1556
S51.64061.64063.15563.15562.76692.77082.7708
S63.15563.15561.64061.64062.76692.77082.7708
S71.64063.15563.15561.64062.77082.77082.7669
S83.15561.64061.64063.15562.77082.77082.7669

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 106.332 N1 S7 N4 106.332
N2 S8 N3 106.332 N3 S6 N4 106.332
S5 N1 S7 115.226 S5 N2 S8 115.226
S6 N3 S8 115.226 S6 N4 S7 115.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability