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

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-905.433991
Energy at 298.15K-905.435977
HF Energy-905.433991
Nuclear repulsion energy211.950156
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 PBEPBE/Def2TZVPP
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 896 886 0.00      
2 Ag 614 606 0.00      
3 B1u 654 646 0.01      
4 B2u 767 757 29.99      
5 B3g 899 888 0.00      
6 B3u 467 462 17.54      

Unscaled Zero Point Vibrational Energy (zpe) 2148.6 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 2122.7 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 PBEPBE/Def2TZVPP
ABC
0.42454 0.19610 0.13414

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.132
S2 0.000 0.000 -1.132
N3 0.000 1.206 0.000
N4 0.000 -1.206 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.26341.65371.6537
S22.26341.65371.6537
N31.65371.65372.4117
N41.65371.65372.4117

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 86.364 S1 N4 S2 86.364
N3 S1 N4 93.636 N3 S2 N4 93.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.305      
2 S 0.305      
3 N -0.305      
4 N -0.305      


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 -36.227 0.000 0.000
y 0.000 -40.552 0.000
z 0.000 0.000 -31.497
Traceless
 xyz
x -0.202 0.000 0.000
y 0.000 -6.690 0.000
z 0.000 0.000 6.892
Polar
3z2-r213.785
x2-y24.325
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.981 0.000 0.000
y 0.000 6.689 0.000
z 0.000 0.000 8.796


<r2> (average value of r2) Å2
<r2> 85.412
(<r2>)1/2 9.242