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

using model chemistry: B97D3/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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-905.838031
Energy at 298.15K-905.839976
HF Energy-905.838031
Nuclear repulsion energy210.433713
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 B97D3/aug-cc-pVTZ
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 879 865 0.00      
2 Ag 604 594 0.00      
3 B1u 635 625 0.27      
4 B2u 732 721 26.16      
5 B3g 883 870 0.00      
6 B3u 455 448 15.84      

Unscaled Zero Point Vibrational Energy (zpe) 2093.7 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 2061.7 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 B97D3/aug-cc-pVTZ
ABC
0.42403 0.19165 0.13199

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.173
S2 0.000 0.000 -1.173
N3 0.000 1.191 0.000
N4 0.000 -1.191 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34571.67191.6719
S22.34571.67191.6719
N31.67191.67192.3829
N41.67191.67192.3829

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 89.100 S1 N4 S2 89.100
N3 S1 N4 90.900 N3 S2 N4 90.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.663      
2 S 0.663      
3 N -0.663      
4 N -0.663      


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 -36.419 0.000 0.000
y 0.000 -40.792 0.000
z 0.000 0.000 -31.427
Traceless
 xyz
x -0.309 0.000 0.000
y 0.000 -6.869 0.000
z 0.000 0.000 7.178
Polar
3z2-r214.357
x2-y24.373
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.292 0.000 0.000
y 0.000 7.558 0.000
z 0.000 0.000 9.579


<r2> (average value of r2) Å2
<r2> 86.511
(<r2>)1/2 9.301