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

using model chemistry: PBEPBE/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 PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-905.335812
Energy at 298.15K-905.337787
HF Energy-905.335812
Nuclear repulsion energy210.963800
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 PBEPBE/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 891 882 0.00      
2 Ag 611 605 0.00      
3 B1u 656 649 0.31      
4 B2u 763 755 21.11      
5 B3g 905 896 0.00      
6 B3u 459 454 15.75      

Unscaled Zero Point Vibrational Energy (zpe) 2142.2 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2120.2 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 PBEPBE/6-31G(2df,p)
ABC
0.41945 0.19463 0.13294

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.164
S2 0.000 0.000 -1.164
N3 0.000 1.198 0.000
N4 0.000 -1.198 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32771.67021.6702
S22.32771.67021.6702
N31.67021.67022.3959
N41.67021.67022.3959

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 88.346 S1 N4 S2 88.346
N3 S1 N4 91.654 N3 S2 N4 91.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.238      
2 S 0.238      
3 N -0.238      
4 N -0.238      


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 -35.930 0.000 0.000
y 0.000 -39.480 0.000
z 0.000 0.000 -31.521
Traceless
 xyz
x -0.429 0.000 0.000
y 0.000 -5.755 0.000
z 0.000 0.000 6.184
Polar
3z2-r212.368
x2-y23.550
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.019 0.000 0.000
y 0.000 5.952 0.000
z 0.000 0.000 8.425


<r2> (average value of r2) Å2
<r2> 85.698
(<r2>)1/2 9.257