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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-905.897969
Energy at 298.15K-905.900001
HF Energy-905.897969
Nuclear repulsion energy212.157730
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 B3LYPultrafine/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 932 901 0.00      
2 Ag 643 622 0.00      
3 B1u 654 633 1.35      
4 B2u 780 755 38.98      
5 B3g 922 892 0.00      
6 B3u 472 457 19.38      

Unscaled Zero Point Vibrational Energy (zpe) 2201.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2130.1 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 B3LYPultrafine/aug-cc-pVTZ
ABC
0.43530 0.19355 0.13398

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.167
S2 0.000 0.000 -1.167
N3 0.000 1.176 0.000
N4 0.000 -1.176 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33411.65681.6568
S22.33411.65681.6568
N31.65681.65682.3518
N41.65681.65682.3518

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 89.567 S1 N4 S2 89.567
N3 S1 N4 90.433 N3 S2 N4 90.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.714      
2 S 0.714      
3 N -0.714      
4 N -0.714      


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 -36.651 0.000 0.000
y 0.000 -41.373 0.000
z 0.000 0.000 -31.462
Traceless
 xyz
x -0.233 0.000 0.000
y 0.000 -7.316 0.000
z 0.000 0.000 7.549
Polar
3z2-r215.099
x2-y24.722
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.209 0.000 0.000
y 0.000 7.370 0.000
z 0.000 0.000 9.501


<r2> (average value of r2) Å2
<r2> 85.739
(<r2>)1/2 9.260