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

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-904.610450
Energy at 298.15K-904.612615
HF Energy-903.813719
Nuclear repulsion energy215.004005
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 MP3=FULL/6-31G(2df,p)
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 1022 1022 0.00      
2 Ag 687 687 0.00      
3 B1u 725 725 1.87      
4 B2u 886 886 36.44      
5 B3g 998 998 0.00      
6 B3u 499 499 23.28      

Unscaled Zero Point Vibrational Energy (zpe) 2408.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2408.7 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 MP3=FULL/6-31G(2df,p)
ABC
0.44680 0.19886 0.13761

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.151
S2 0.000 0.000 -1.151
N3 0.000 1.161 0.000
N4 0.000 -1.161 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.30281.63491.6349
S22.30281.63491.6349
N31.63491.63492.3214
N41.63491.63492.3214

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 89.539 S1 N4 S2 89.539
N3 S1 N4 90.461 N3 S2 N4 90.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability