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

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-904.741398
Energy at 298.15K-904.743395
HF Energy-903.897050
Nuclear repulsion energy211.060915
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(T)/aug-cc-pVTZ
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 903 873        
2 Ag 626 606        
3 B1u 648 627        
4 B2u 771 745        
5 B3g 908 878        
6 B3u 460 445        

Unscaled Zero Point Vibrational Energy (zpe) 2158.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 2086.7 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 QCISD(T)/aug-cc-pVTZ
ABC
0.42755 0.19253 0.13275

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.170
S2 0.000 0.000 -1.170
N3 0.000 1.187 0.000
N4 0.000 -1.187 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34041.66651.6665
S22.34041.66651.6665
N31.66651.66652.3731
N41.66651.66652.3731

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 89.205 S1 N4 S2 89.205
N3 S1 N4 90.795 N3 S2 N4 90.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability