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

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

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-pVQZ
 hartrees
Energy at 0K-904.975106
Energy at 298.15K-904.977154
HF Energy-903.918438
Nuclear repulsion energy213.315239
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-pVQZ
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 929 929        
2 Ag 645 645        
3 B1u 663 663        
4 B2u 802 802        
5 B3g 928 928        
6 B3u 478 478        

Unscaled Zero Point Vibrational Energy (zpe) 2223.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2223.0 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-pVQZ
ABC
0.43490 0.19720 0.13568

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.156
S2 0.000 0.000 -1.156
N3 0.000 1.176 0.000
N4 0.000 -1.176 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31251.64951.6495
S22.31251.64951.6495
N31.64951.64952.3529
N41.64951.64952.3529

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 89.007 S1 N4 S2 89.007
N3 S1 N4 90.993 N3 S2 N4 90.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability