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

using model chemistry: HSEh1PBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-905.422489
Energy at 298.15K-905.424597
HF Energy-905.422489
Nuclear repulsion energy214.634363
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 HSEh1PBE/6-31G(2df,p)
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 973 932 0.00      
2 Ag 664 635 0.00      
3 B1u 695 666 1.47      
4 B2u 844 809 36.80      
5 B3g 971 930 0.00      
6 B3u 490 469 19.75      

Unscaled Zero Point Vibrational Energy (zpe) 2318.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2220.4 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 HSEh1PBE/6-31G(2df,p)
ABC
0.43862 0.20012 0.13742

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.148
S2 0.000 0.000 -1.148
N3 0.000 1.171 0.000
N4 0.000 -1.171 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29551.64001.6400
S22.29551.64001.6400
N31.64001.64002.3429
N41.64001.64002.3429

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 88.830 S1 N4 S2 88.830
N3 S1 N4 91.170 N3 S2 N4 91.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.272      
2 S 0.272      
3 N -0.272      
4 N -0.272      


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 -35.817 0.000 0.000
y 0.000 -39.692 0.000
z 0.000 0.000 -31.319
Traceless
 xyz
x -0.311 0.000 0.000
y 0.000 -6.124 0.000
z 0.000 0.000 6.435
Polar
3z2-r212.871
x2-y23.875
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.948 0.000 0.000
y 0.000 5.742 0.000
z 0.000 0.000 8.262


<r2> (average value of r2) Å2
<r2> 83.610
(<r2>)1/2 9.144