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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-905.512596
Energy at 298.15K-905.514712
HF Energy-905.512596
Nuclear repulsion energy215.438745
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/6-311+G(3df,2p)
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 979 979 0.00      
2 Ag 662 662 0.00      
3 B1u 693 693 0.41      
4 B2u 844 844 46.70      
5 B3g 965 965 0.00      
6 B3u 496 496 19.62      

Unscaled Zero Point Vibrational Energy (zpe) 2319.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2319.2 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/6-311+G(3df,2p)
ABC
0.44439 0.20089 0.13835

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.146
S2 0.000 0.000 -1.146
N3 0.000 1.164 0.000
N4 0.000 -1.164 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29111.63301.6330
S22.29111.63301.6330
N31.63301.63302.3277
N41.63301.63302.3277

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 89.094 S1 N4 S2 89.094
N3 S1 N4 90.906 N3 S2 N4 90.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.406      
2 S 0.406      
3 N -0.406      
4 N -0.406      


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 -36.487 0.000 0.000
y 0.000 -40.782 0.000
z 0.000 0.000 -31.434
Traceless
 xyz
x -0.379 0.000 0.000
y 0.000 -6.821 0.000
z 0.000 0.000 7.200
Polar
3z2-r214.401
x2-y24.295
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.033 0.000 0.000
y 0.000 6.983 0.000
z 0.000 0.000 9.154


<r2> (average value of r2) Å2
<r2> 83.589
(<r2>)1/2 9.143