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

using model chemistry: wB97X-D/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 wB97X-D/CEP-121G
 hartrees
Energy at 0K-39.834271
Energy at 298.15K-39.835960
HF Energy-39.834271
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/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 814 814 0.00      
2 Ag 562 562 0.00      
3 B1u 641 641 18.91      
4 B2u 571 571 3.60      
5 B3g 856 856 0.00      
6 B3u 325 325 21.86      

Unscaled Zero Point Vibrational Energy (zpe) 1883.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1883.7 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 wB97X-D/CEP-121G
ABC
0.39661 0.15545 0.11168

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.302
S2 0.000 0.000 -1.302
N3 0.000 1.232 0.000
N4 0.000 -1.232 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.60451.79261.7926
S22.60451.79261.7926
N31.79261.79262.4639
N41.79261.79262.4639

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 93.179 S1 N4 S2 93.179
N3 S1 N4 86.821 N3 S2 N4 86.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.605      
2 S 0.605      
3 N -0.605      
4 N -0.605      


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 -35.742 0.000 0.000
y 0.000 -42.333 0.000
z 0.000 0.000 -30.379
Traceless
 xyz
x 0.614 0.000 0.000
y 0.000 -9.272 0.000
z 0.000 0.000 8.658
Polar
3z2-r217.317
x2-y26.591
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.359 0.000 0.000
y 0.000 7.138 0.000
z 0.000 0.000 9.237


<r2> (average value of r2) Å2
<r2> 58.107
(<r2>)1/2 7.623