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

using model chemistry: CCSD(T)=FULL/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-904.988411
Energy at 298.15K-904.990605
HF Energy-903.911797
Nuclear repulsion energy213.302548
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/aug-cc-pV(T+d)Z
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 926 926        
2 Ag 638 638        
3 B1u 659 659        
4 B2u 800 800        
5 B3g 922 922        
6 B3u 473 473        

Unscaled Zero Point Vibrational Energy (zpe) 2208.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2208.5 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/aug-cc-pV(T+d)Z
ABC
0.43549 0.19699 0.13563

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pV(T+d)Z

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 1.176 0.000
N4 0.000 -1.176 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31371.64941.6494
S22.31371.64941.6494
N31.64941.64942.3513
N41.64941.64942.3513

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 89.076 S1 N4 S2 89.076
N3 S1 N4 90.924 N3 S2 N4 90.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability