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

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-903.906126
Energy at 298.15K-903.908367
HF Energy-903.906126
Nuclear repulsion energy218.268339
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/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 1120 1020 0.00      
2 Ag 749 682 0.00      
3 B1u 658 599 36.37      
4 B2u 959 873 90.76      
5 B3g 1067 971 0.00      
6 B3u 543 494 26.52      

Unscaled Zero Point Vibrational Energy (zpe) 2547.1 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 2318.8 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/aug-cc-pVTZ
ABC
0.46691 0.20313 0.14155

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.139
S2 0.000 0.000 -1.139
N3 0.000 1.135 0.000
N4 0.000 -1.135 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.27851.60841.6084
S22.27851.60841.6084
N31.60841.60842.2708
N41.60841.60842.2708

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 90.192 S1 N4 S2 90.192
N3 S1 N4 89.808 N3 S2 N4 89.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.664      
2 S 0.664      
3 N -0.664      
4 N -0.664      


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 -36.768 0.000 0.000
y 0.000 -41.425 0.000
z 0.000 0.000 -31.561
Traceless
 xyz
x -0.275 0.000 0.000
y 0.000 -7.260 0.000
z 0.000 0.000 7.535
Polar
3z2-r215.070
x2-y24.657
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.957 0.000 0.000
y 0.000 6.849 0.000
z 0.000 0.000 9.339


<r2> (average value of r2) Å2
<r2> 82.430
(<r2>)1/2 9.079