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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-905.377045
Energy at 298.15K-905.378946
HF Energy-905.377045
Nuclear repulsion energy209.125830
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 PBEPBEultrafine/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 869 860 0.00      
2 Ag 593 587 0.00      
3 B1u 632 625 1.32      
4 B2u 709 702 20.15      
5 B3g 889 879 0.00      
6 B3u 439 434 23.23      

Unscaled Zero Point Vibrational Energy (zpe) 2065.6 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 2044.1 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 PBEPBEultrafine/6-311G*
ABC
0.42085 0.18867 0.13027

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.182
S2 0.000 0.000 -1.182
N3 0.000 1.196 0.000
N4 0.000 -1.196 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36421.68151.6815
S22.36421.68151.6815
N31.68151.68152.3919
N41.68151.68152.3919

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 89.333 S1 N4 S2 89.333
N3 S1 N4 90.667 N3 S2 N4 90.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.517      
2 S 0.517      
3 N -0.517      
4 N -0.517      


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 -36.636 0.000 0.000
y 0.000 -41.459 0.000
z 0.000 0.000 -31.729
Traceless
 xyz
x -0.042 0.000 0.000
y 0.000 -7.276 0.000
z 0.000 0.000 7.318
Polar
3z2-r214.636
x2-y24.822
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.320 0.000 0.000
y 0.000 6.041 0.000
z 0.000 0.000 8.269


<r2> (average value of r2) Å2
<r2> 87.603
(<r2>)1/2 9.360