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

using model chemistry: TPSSh/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 TPSSh/aug-cc-pVDZ
 hartrees
Energy at 0K-905.847984
Energy at 298.15K-905.849959
HF Energy-905.847984
Nuclear repulsion energy208.600432
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 TPSSh/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 899 869 0.00      
2 Ag 610 590 0.00      
3 B1u 657 636 2.87      
4 B2u 754 729 23.77      
5 B3g 914 884 0.00      
6 B3u 447 432 15.04      

Unscaled Zero Point Vibrational Energy (zpe) 2139.6 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 2069.6 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 TPSSh/aug-cc-pVDZ
ABC
0.41953 0.18749 0.12958

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.186
S2 0.000 0.000 -1.186
N3 0.000 1.198 0.000
N4 0.000 -1.198 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37161.68551.6855
S22.37161.68551.6855
N31.68551.68552.3956
N41.68551.68552.3956

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 89.422 S1 N4 S2 89.422
N3 S1 N4 90.578 N3 S2 N4 90.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.789      
2 S 0.789      
3 N -0.789      
4 N -0.789      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.121 0.000 0.000
y 0.000 7.428 0.000
z 0.000 0.000 9.460


<r2> (average value of r2) Å2
<r2> 87.803
(<r2>)1/2 9.370