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All results from a given calculation for S2N2 (Disulfur dinitride)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-900.005780
Energy at 298.15K-900.007478
HF Energy-899.434326
Nuclear repulsion energy202.189016
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=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 653 619 0.00      
2 Ag 512 485 0.00      
3 B1u 622 590 2.02      
4 B2u 777 736 102.03      
5 B3g 752 713 0.00      
6 B3u 397 376 14.26      

Unscaled Zero Point Vibrational Energy (zpe) 1856.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1759.7 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=FULL/3-21G*
ABC
0.38714 0.17821 0.12203

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.216
S2 0.000 0.000 -1.216
N3 0.000 1.247 0.000
N4 0.000 -1.247 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.43251.74191.7419
S22.43251.74191.7419
N31.74191.74192.4938
N41.74191.74192.4938

picture of Disulfur dinitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 N3 S2 88.574 S1 N4 S2 88.574
N3 S1 N4 91.426 N3 S2 N4 91.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability