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

using model chemistry: B97D3/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B97D3/cc-pCVTZ
 hartrees
Energy at 0K-905.854687
Energy at 298.15K-905.856663
HF Energy-905.854687
Nuclear repulsion energy211.981355
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 B97D3/cc-pCVTZ
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 890 890 0.00      
2 Ag 613 613 0.00      
3 B1u 633 633 0.17      
4 B2u 751 751 27.70      
5 B3g 890 890 0.00      
6 B3u 466 466 18.20      

Unscaled Zero Point Vibrational Energy (zpe) 2120.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2120.9 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 B97D3/cc-pCVTZ
ABC
0.42676 0.19553 0.13409

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.161
S2 0.000 0.000 -1.161
N3 0.000 1.188 0.000
N4 0.000 -1.188 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32231.66101.6610
S22.32231.66101.6610
N31.66101.66102.3753
N41.66101.66102.3753

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 88.709 S1 N4 S2 88.709
N3 S1 N4 91.291 N3 S2 N4 91.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.357      
2 S 0.357      
3 N -0.357      
4 N -0.357      


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 -35.875 0.000 0.000
y 0.000 -40.091 0.000
z 0.000 0.000 -31.259
Traceless
 xyz
x -0.200 0.000 0.000
y 0.000 -6.524 0.000
z 0.000 0.000 6.723
Polar
3z2-r213.447
x2-y24.216
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.954 0.000 0.000
y 0.000 6.431 0.000
z 0.000 0.000 8.637


<r2> (average value of r2) Å2
<r2> 85.216
(<r2>)1/2 9.231