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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-38.873110
Energy at 298.15K-38.874895
HF Energy-38.873110
Nuclear repulsion energy49.456175
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/CEP-121G
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 922 841 0.00      
2 Ag 670 612 0.00      
3 B1u 652 595 48.63      
4 B2u 518 473 90.88      
5 B3g 943 861 0.00      
6 B3u 338 308 31.32      

Unscaled Zero Point Vibrational Energy (zpe) 2021.6 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1844.7 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 HF/CEP-121G
ABC
0.42478 0.16246 0.11752

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.274
S2 0.000 0.000 -1.274
N3 0.000 1.190 0.000
N4 0.000 -1.190 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.54771.74351.7435
S22.54771.74351.7435
N31.74351.74352.3808
N41.74351.74352.3808

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 93.880 S1 N4 S2 93.880
N3 S1 N4 86.120 N3 S2 N4 86.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.696      
2 S 0.696      
3 N -0.696      
4 N -0.696      


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 -36.107 0.000 0.000
y 0.000 -44.097 0.000
z 0.000 0.000 -30.659
Traceless
 xyz
x 1.271 0.000 0.000
y 0.000 -10.714 0.000
z 0.000 0.000 9.444
Polar
3z2-r218.887
x2-y27.990
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.223 0.000 0.000
y 0.000 7.304 0.000
z 0.000 0.000 9.005


<r2> (average value of r2) Å2
<r2> 56.724
(<r2>)1/2 7.532