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

using model chemistry: wB97X-D/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 wB97X-D/6-311+G(3df,2p)
 hartrees
Energy at 0K-905.815932
Energy at 298.15K-905.818068
HF Energy-905.815932
Nuclear repulsion energy 
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 wB97X-D/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 999 999 0.00      
2 Ag 676 676 0.00      
3 B1u 692 692 1.66      
4 B2u 866 866 50.69      
5 B3g 979 979 0.00      
6 B3u 496 496 20.35      

Unscaled Zero Point Vibrational Energy (zpe) 2354.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2354.0 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 wB97X-D/6-311+G(3df,2p)
ABC
0.44730 0.20112 0.13874

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.145
S2 0.000 0.000 -1.145
N3 0.000 1.160 0.000
N4 0.000 -1.160 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.28981.62991.6299
S22.28981.62991.6299
N31.62991.62992.3201
N41.62991.62992.3201

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 89.248 S1 N4 S2 89.248
N3 S1 N4 90.752 N3 S2 N4 90.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.405      
2 S 0.405      
3 N -0.405      
4 N -0.405      


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 -36.357 0.000 0.000
y 0.000 -40.798 0.000
z 0.000 0.000 -31.184
Traceless
 xyz
x -0.366 0.000 0.000
y 0.000 -7.028 0.000
z 0.000 0.000 7.393
Polar
3z2-r214.787
x2-y24.441
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.009 0.000 0.000
y 0.000 6.990 0.000
z 0.000 0.000 9.122


<r2> (average value of r2) Å2
<r2> 83.342
(<r2>)1/2 9.129