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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-904.740167
Energy at 298.15K-904.742173
HF Energy-903.897338
Nuclear repulsion energy211.172102
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)/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 907 880        
2 Ag 629 610        
3 B1u 655 635        
4 B2u 776 753        
5 B3g 911 884        
6 B3u 461 447        

Unscaled Zero Point Vibrational Energy (zpe) 2169.5 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 2104.2 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)/aug-cc-pVTZ
ABC
0.42824 0.19266 0.13288

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.170
S2 0.000 0.000 -1.170
N3 0.000 1.186 0.000
N4 0.000 -1.186 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33961.66551.6655
S22.33961.66551.6655
N31.66551.66552.3711
N41.66551.66552.3711

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 89.232 S1 N4 S2 89.232
N3 S1 N4 90.768 N3 S2 N4 90.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability