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

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-901.324315
Energy at 298.15K-901.326169
HF Energy-901.324315
Nuclear repulsion energy211.183754
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 M06-2X/3-21G*
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 899 852 0.00      
2 Ag 620 587 0.00      
3 B1u 556 526 13.92      
4 B2u 684 647 18.41      
5 B3g 918 869 0.00      
6 B3u 421 399 30.27      

Unscaled Zero Point Vibrational Energy (zpe) 2048.4 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1940.2 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 M06-2X/3-21G*
ABC
0.43830 0.18982 0.13246

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.178
S2 0.000 0.000 -1.178
N3 0.000 1.172 0.000
N4 0.000 -1.172 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35701.66201.6620
S22.35701.66201.6620
N31.66201.66202.3438
N41.66201.66202.3438

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 90.322 S1 N4 S2 90.322
N3 S1 N4 89.678 N3 S2 N4 89.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.577      
2 S 0.577      
3 N -0.577      
4 N -0.577      


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 -36.149 0.000 0.000
y 0.000 -42.130 0.000
z 0.000 0.000 -31.298
Traceless
 xyz
x 0.565 0.000 0.000
y 0.000 -8.407 0.000
z 0.000 0.000 7.842
Polar
3z2-r215.683
x2-y25.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.794 0.000 0.000
y 0.000 5.022 0.000
z 0.000 0.000 7.431


<r2> (average value of r2) Å2
<r2> 86.482
(<r2>)1/2 9.300