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

using model chemistry: HF/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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-903.816319
Energy at 298.15K-903.818558
HF Energy-903.816319
Nuclear repulsion energy218.888838
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 HF/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 1126 1020 0.00      
2 Ag 756 685 0.00      
3 B1u 648 587 37.93      
4 B2u 970 878 83.65      
5 B3g 1075 974 0.00      
6 B3u 547 496 28.67      

Unscaled Zero Point Vibrational Energy (zpe) 2561.1 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 2319.1 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 HF/6-31G(2df,p)
ABC
0.46726 0.20493 0.14245

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.134
S2 0.000 0.000 -1.134
N3 0.000 1.135 0.000
N4 0.000 -1.135 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.26851.60461.6046
S22.26851.60461.6046
N31.60461.60462.2700
N41.60461.60462.2700

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 89.962 S1 N4 S2 89.962
N3 S1 N4 90.038 N3 S2 N4 90.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.376      
2 S 0.376      
3 N -0.376      
4 N -0.376      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.244 0.000 0.000
y 0.000 -40.536 0.000
z 0.000 0.000 -31.446
Traceless
 xyz
x -0.253 0.000 0.000
y 0.000 -6.691 0.000
z 0.000 0.000 6.944
Polar
3z2-r213.889
x2-y24.292
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.865 0.000 0.000
y 0.000 5.576 0.000
z 0.000 0.000 8.370


<r2> (average value of r2) Å2
<r2> 81.734
(<r2>)1/2 9.041