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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-901.479140
Energy at 298.15K-901.481083
HF Energy-901.479140
Nuclear repulsion energy210.866617
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 B1B95/3-21G*
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 908 867 0.00      
2 Ag 619 591 0.00      
3 B1u 631 603 7.68      
4 B2u 734 701 14.97      
5 B3g 938 895 0.00      
6 B3u 438 418 26.45      

Unscaled Zero Point Vibrational Energy (zpe) 2133.4 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 2037.2 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 B1B95/3-21G*
ABC
0.43245 0.19052 0.13225

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.176
S2 0.000 0.000 -1.176
N3 0.000 1.180 0.000
N4 0.000 -1.180 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35271.66601.6660
S22.35271.66601.6660
N31.66601.66602.3596
N41.66601.66602.3596

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 89.832 S1 N4 S2 89.832
N3 S1 N4 90.168 N3 S2 N4 90.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.564      
2 S 0.564      
3 N -0.564      
4 N -0.564      


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 -35.952 0.000 0.000
y 0.000 -41.545 0.000
z 0.000 0.000 -31.389
Traceless
 xyz
x 0.516 0.000 0.000
y 0.000 -7.875 0.000
z 0.000 0.000 7.359
Polar
3z2-r214.718
x2-y25.594
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.844 0.000 0.000
y 0.000 5.025 0.000
z 0.000 0.000 7.389


<r2> (average value of r2) Å2
<r2> 86.437
(<r2>)1/2 9.297