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

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

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)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-905.505667
Energy at 298.15K-905.507710
HF Energy-903.907369
Nuclear repulsion energy213.034683
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)=FULL/cc-pCVTZ
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 923 923        
2 Ag 645 645        
3 B1u 649 649        
4 B2u 798 798        
5 B3g 922 922        
6 B3u 477 477        

Unscaled Zero Point Vibrational Energy (zpe) 2206.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2206.8 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 QCISD(T)=FULL/cc-pCVTZ
ABC
0.43255 0.19704 0.13537

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.157
S2 0.000 0.000 -1.157
N3 0.000 1.180 0.000
N4 0.000 -1.180 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31341.65211.6521
S22.31341.65211.6521
N31.65211.65212.3593
N41.65211.65212.3593

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 88.875 S1 N4 S2 88.875
N3 S1 N4 91.125 N3 S2 N4 91.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability