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

using model chemistry: B2PLYP/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 B2PLYP/3-21G
 hartrees
Energy at 0K-900.729376
Energy at 298.15K-900.730824
HF Energy-900.550012
Nuclear repulsion energy188.228349
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 B2PLYP/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 641 641 0.00      
2 Ag 484 484 0.00      
3 B1u 530 530 12.08      
4 B2u 634 634 27.79      
5 B3g 713 713 0.00      
6 B3u 312 312 10.28      

Unscaled Zero Point Vibrational Energy (zpe) 1656.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1656.9 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 B2PLYP/3-21G
ABC
0.35650 0.14858 0.10487

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.332
S2 0.000 0.000 -1.332
N3 0.000 1.299 0.000
N4 0.000 -1.299 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.66411.86081.8608
S22.66411.86081.8608
N31.86081.86082.5988
N41.86081.86082.5988

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 91.421 S1 N4 S2 91.421
N3 S1 N4 88.579 N3 S2 N4 88.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.501      
2 S 0.501      
3 N -0.501      
4 N -0.501      


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 -37.761 0.000 0.000
y 0.000 -41.240 0.000
z 0.000 0.000 -34.169
Traceless
 xyz
x -0.057 0.000 0.000
y 0.000 -5.275 0.000
z 0.000 0.000 5.332
Polar
3z2-r210.664
x2-y23.479
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.351 0.000 0.000
y 0.000 6.010 0.000
z 0.000 0.000 8.734


<r2> (average value of r2) Å2
<r2> 103.977
(<r2>)1/2 10.197