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

using model chemistry: mPW1PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-901.152252
Energy at 298.15K-901.153887
HF Energy-901.152252
Nuclear repulsion energy194.782930
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 mPW1PW91/3-21G
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 791 755 0.00      
2 Ag 562 536 0.00      
3 B1u 609 581 31.52      
4 B2u 571 545 0.31      
5 B3g 842 804 0.00      
6 B3u 317 302 17.00      

Unscaled Zero Point Vibrational Energy (zpe) 1845.8 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 1762.0 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 mPW1PW91/3-21G
ABC
0.39078 0.15684 0.11192

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.296
S2 0.000 0.000 -1.296
N3 0.000 1.241 0.000
N4 0.000 -1.241 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.59291.79481.7948
S22.59291.79481.7948
N31.79481.79482.4822
N41.79481.79482.4822

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 92.500 S1 N4 S2 92.500
N3 S1 N4 87.500 N3 S2 N4 87.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.632      
2 S 0.632      
3 N -0.632      
4 N -0.632      


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 -37.086 0.000 0.000
y 0.000 -42.071 0.000
z 0.000 0.000 -33.095
Traceless
 xyz
x 0.497 0.000 0.000
y 0.000 -6.981 0.000
z 0.000 0.000 6.483
Polar
3z2-r212.967
x2-y24.986
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.421 0.000 0.000
y 0.000 5.820 0.000
z 0.000 0.000 8.500


<r2> (average value of r2) Å2
<r2> 98.721
(<r2>)1/2 9.936