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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-78.611505
Energy at 298.15K 
HF Energy-77.587401
Nuclear repulsion energy154.233608
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/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 548 529 0.00      
2 A1 391 378 0.00      
3 A1 87 84 0.00      
4 A2 354 342 0.00      
5 A2 260i 251i 0.00      
6 B1 623 602 0.00      
7 B1 199 192 0.00      
8 B2 746 721 0.80      
9 B2 454 438 77.88      
10 B2 107 103 2.33      
11 E 5021 4852 5732.66      
11 E 5021 4852 5732.80      
12 E 1004 970 6036.16      
12 E 1004 970 6036.16      
13 E 386 373 54.31      
13 E 386 373 54.31      
14 E 321 310 40.74      
14 E 321 310 40.74      

Unscaled Zero Point Vibrational Energy (zpe) 8356.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8074.8 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/CEP-31G
ABC
0.03374 0.03374 0.02037

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.596 1.596 0.000
N2 -1.596 1.596 0.000
N3 -1.596 -1.596 0.000
N4 1.596 -1.596 0.000
S5 0.000 2.059 0.819
S6 0.000 -2.059 0.819
S7 2.059 0.000 -0.819
S8 -2.059 0.000 -0.819

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N13.19234.51463.19231.85274.07191.85274.0719
N23.19233.19234.51461.85274.07194.07191.8527
N34.51463.19233.19234.07191.85274.07191.8527
N43.19234.51463.19234.07191.85271.85274.0719
S51.85271.85274.07194.07194.11873.34113.3411
S64.07194.07191.85271.85274.11873.34113.3411
S71.85274.07194.07191.85273.34113.34114.1187
S84.07191.85271.85274.07193.34113.34114.1187

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 118.975 N1 S7 N4 118.975
N2 S8 N3 118.975 N3 S6 N4 118.975
S5 N1 S7 128.759 S5 N2 S8 128.759
S6 N3 S8 128.759 S6 N4 S7 128.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability