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

using model chemistry: CCSD(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 CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-904.973880
Energy at 298.15K-904.975937
HF Energy-903.918686
Nuclear repulsion energy213.421628
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 CCSD(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 934 902        
2 Ag 648 626        
3 B1u 670 647        
4 B2u 808 780        
5 B3g 931 899        
6 B3u 479 463        

Unscaled Zero Point Vibrational Energy (zpe) 2234.7 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 2157.8 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 CCSD(T)=FULL/cc-pVQZ
ABC
0.43566 0.19730 0.13580

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 1.175 0.000
N4 0.000 -1.175 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31191.64861.6486
S22.31191.64861.6486
N31.64861.64862.3509
N41.64861.64862.3509

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 89.042 S1 N4 S2 89.042
N3 S1 N4 90.958 N3 S2 N4 90.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability