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

using model chemistry: wB97X-D/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 wB97X-D/6-31G**
 hartrees
Energy at 0K-905.686832
Energy at 298.15K-905.688950
HF Energy-905.686832
Nuclear repulsion energy 
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 wB97X-D/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 998 998 0.00      
2 Ag 663 663 0.00      
3 B1u 724 724 6.35      
4 B2u 856 856 39.84      
5 B3g 1001 1001 0.00      
6 B3u 477 477 26.30      

Unscaled Zero Point Vibrational Energy (zpe) 2359.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2359.2 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 wB97X-D/6-31G**
ABC
0.44125 0.19480 0.13514

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.163
S2 0.000 0.000 -1.163
N3 0.000 1.168 0.000
N4 0.000 -1.168 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32661.64851.6485
S22.32661.64851.6485
N31.64851.64852.3359
N41.64851.64852.3359

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 89.772 S1 N4 S2 89.772
N3 S1 N4 90.228 N3 S2 N4 90.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.595      
2 S 0.595      
3 N -0.595      
4 N -0.595      


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 -35.919 0.000 0.000
y 0.000 -41.058 0.000
z 0.000 0.000 -30.981
Traceless
 xyz
x 0.100 0.000 0.000
y 0.000 -7.608 0.000
z 0.000 0.000 7.508
Polar
3z2-r215.016
x2-y25.139
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.392 0.000 0.000
y 0.000 5.545 0.000
z 0.000 0.000 7.780


<r2> (average value of r2) Å2
<r2> 84.880
(<r2>)1/2 9.213