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

using model chemistry: TPSSh/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-905.931400
Energy at 298.15K-905.933445
HF Energy-905.931400
Nuclear repulsion energy213.137114
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-pVQZ
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 933 933 0.00      
2 Ag 633 633 0.00      
3 B1u 671 671 0.46      
4 B2u 802 802 35.25      
5 B3g 932 932 0.00      
6 B3u 476 476 17.23      

Unscaled Zero Point Vibrational Energy (zpe) 2223.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2223.8 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-pVQZ
ABC
0.43252 0.19734 0.13551

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.156
S2 0.000 0.000 -1.156
N3 0.000 1.180 0.000
N4 0.000 -1.180 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31171.65161.6516
S22.31171.65161.6516
N31.65161.65162.3594
N41.65161.65162.3594

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 88.829 S1 N4 S2 88.829
N3 S1 N4 91.171 N3 S2 N4 91.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.777      
2 S 0.777      
3 N -0.777      
4 N -0.777      


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 5.151 0.000 0.000
y 0.000 7.293 0.000
z 0.000 0.000 9.384


<r2> (average value of r2) Å2
<r2> 84.831
(<r2>)1/2 9.210