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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-904.716190
Energy at 298.15K-904.718231
HF Energy-903.892403
Nuclear repulsion energy213.002708
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)/6-311+G(3df,2p)
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 930 917        
2 Ag 642 634        
3 B1u 661 653        
4 B2u 799 788        
5 B3g 924 912        
6 B3u 475 469        

Unscaled Zero Point Vibrational Energy (zpe) 2215.4 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 2186.4 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)/6-311+G(3df,2p)
ABC
0.43570 0.19596 0.13517

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.160
S2 0.000 0.000 -1.160
N3 0.000 1.175 0.000
N4 0.000 -1.175 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31981.65131.6513
S22.31981.65131.6513
N31.65131.65132.3507
N41.65131.65132.3507

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 89.239 S1 N4 S2 89.239
N3 S1 N4 90.761 N3 S2 N4 90.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability