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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-905.832011
Energy at 298.15K-905.833988
HF Energy-905.832011
Nuclear repulsion energy208.604333
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 B3LYPultrafine/aug-cc-pVDZ
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 906 879 0.00      
2 Ag 625 606 0.00      
3 B1u 646 627 3.75      
4 B2u 743 721 28.70      
5 B3g 909 882 0.00      
6 B3u 449 436 17.39      

Unscaled Zero Point Vibrational Energy (zpe) 2139.2 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 2075.9 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 B3LYPultrafine/aug-cc-pVDZ
ABC
0.42484 0.18599 0.12936

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.191
S2 0.000 0.000 -1.191
N3 0.000 1.190 0.000
N4 0.000 -1.190 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.38111.68351.6835
S22.38111.68351.6835
N31.68351.68352.3806
N41.68351.68352.3806

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 90.012 S1 N4 S2 90.012
N3 S1 N4 89.988 N3 S2 N4 89.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.790      
2 S 0.790      
3 N -0.790      
4 N -0.790      


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 -37.083 0.000 0.000
y 0.000 -41.450 0.000
z 0.000 0.000 -31.433
Traceless
 xyz
x -0.642 0.000 0.000
y 0.000 -7.192 0.000
z 0.000 0.000 7.833
Polar
3z2-r215.667
x2-y24.366
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.137 0.000 0.000
y 0.000 7.445 0.000
z 0.000 0.000 9.531


<r2> (average value of r2) Å2
<r2> 88.087
(<r2>)1/2 9.385