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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-905.786265
Energy at 298.15K-905.788159
HF Energy-905.786265
Nuclear repulsion energy209.057191
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 B97D3/6-311G**
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 867 855 0.00      
2 Ag 594 586 0.00      
3 B1u 616 608 1.79      
4 B2u 696 686 20.16      
5 B3g 880 867 0.00      
6 B3u 440 433 23.45      

Unscaled Zero Point Vibrational Energy (zpe) 2046.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2017.4 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 B97D3/6-311G**
ABC
0.42313 0.18781 0.13007

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.185
S2 0.000 0.000 -1.185
N3 0.000 1.193 0.000
N4 0.000 -1.193 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36961.68121.6812
S22.36961.68121.6812
N31.68121.68122.3854
N41.68121.68122.3854

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 89.619 S1 N4 S2 89.619
N3 S1 N4 90.381 N3 S2 N4 90.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.522      
2 S 0.522      
3 N -0.522      
4 N -0.522      


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 -36.409 0.000 0.000
y 0.000 -41.282 0.000
z 0.000 0.000 -31.448
Traceless
 xyz
x -0.044 0.000 0.000
y 0.000 -7.353 0.000
z 0.000 0.000 7.397
Polar
3z2-r214.795
x2-y24.873
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.301 0.000 0.000
y 0.000 6.043 0.000
z 0.000 0.000 8.239


<r2> (average value of r2) Å2
<r2> 87.557
(<r2>)1/2 9.357