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

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-905.601762
Energy at 298.15K-905.603140
HF Energy-905.601762
Nuclear repulsion energy187.706529
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 BLYP/6-31G
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 702 696 0.00      
2 Ag 466 463 0.00      
3 B1u 526 522 15.31      
4 B2u 523 519 0.31      
5 B3g 730 724 0.00      
6 B3u 300 298 13.19      

Unscaled Zero Point Vibrational Energy (zpe) 1623.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1610.9 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 BLYP/6-31G
ABC
0.36326 0.14557 0.10392

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.346
S2 0.000 0.000 -1.346
N3 0.000 1.287 0.000
N4 0.000 -1.287 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.69151.86231.8623
S22.69151.86231.8623
N31.86231.86232.5745
N41.86231.86232.5745

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 92.546 S1 N4 S2 92.546
N3 S1 N4 87.454 N3 S2 N4 87.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.555      
2 S 0.555      
3 N -0.555      
4 N -0.555      


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 -37.413 0.000 0.000
y 0.000 -41.749 0.000
z 0.000 0.000 -32.685
Traceless
 xyz
x -0.196 0.000 0.000
y 0.000 -6.700 0.000
z 0.000 0.000 6.896
Polar
3z2-r213.793
x2-y24.336
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.921 0.000 0.000
y 0.000 6.797 0.000
z 0.000 0.000 9.468


<r2> (average value of r2) Å2
<r2> 104.437
(<r2>)1/2 10.219