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

using model chemistry: QCISD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-904.469052
Energy at 298.15K-904.470963
HF Energy-903.798567
Nuclear repulsion energy207.151193
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)/cc-pVDZ
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 868 827        
2 Ag 602 574        
3 B1u 621 592        
4 B2u 720 686        
5 B3g 889 847        
6 B3u 438 417        

Unscaled Zero Point Vibrational Energy (zpe) 2068.8 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 1971.7 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)/cc-pVDZ
ABC
0.41616 0.18422 0.12769

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.196
S2 0.000 0.000 -1.196
N3 0.000 1.203 0.000
N4 0.000 -1.203 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.39261.69631.6963
S22.39261.69631.6963
N31.69631.69632.4053
N41.69631.69632.4053

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 89.695 S1 N4 S2 89.695
N3 S1 N4 90.305 N3 S2 N4 90.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability