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

using model chemistry: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-903.235867
Energy at 298.15K-903.237929
HF Energy-903.235867
Nuclear repulsion energy213.688752
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 LSDA/cc-pVTZ
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 926 916 0.00      
2 Ag 639 632 0.00      
3 B1u 701 693 0.01      
4 B2u 788 779 33.85      
5 B3g 934 924 0.00      
6 B3u 479 474 21.13      

Unscaled Zero Point Vibrational Energy (zpe) 2233.4 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2209.1 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 LSDA/cc-pVTZ
ABC
0.43539 0.19817 0.13619

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.153
S2 0.000 0.000 -1.153
N3 0.000 1.176 0.000
N4 0.000 -1.176 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.30681.64711.6471
S22.30681.64711.6471
N31.64711.64712.3516
N41.64711.64712.3516

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 88.898 S1 N4 S2 88.898
N3 S1 N4 91.102 N3 S2 N4 91.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.369      
2 S 0.369      
3 N -0.369      
4 N -0.369      


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 -36.132 0.000 0.000
y 0.000 -40.630 0.000
z 0.000 0.000 -31.352
Traceless
 xyz
x -0.141 0.000 0.000
y 0.000 -6.888 0.000
z 0.000 0.000 7.029
Polar
3z2-r214.058
x2-y24.498
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.835 0.000 0.000
y 0.000 6.303 0.000
z 0.000 0.000 8.505


<r2> (average value of r2) Å2
<r2> 84.434
(<r2>)1/2 9.189