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

using model chemistry: TPSSh/aug-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 TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-905.913367
Energy at 298.15K-905.915402
HF Energy-905.913367
Nuclear repulsion energy212.154017
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-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 925 893 0.00      
2 Ag 628 606 0.00      
3 B1u 670 646 0.78      
4 B2u 792 765 32.83      
5 B3g 929 897 0.00      
6 B3u 470 454 16.67      

Unscaled Zero Point Vibrational Energy (zpe) 2207.3 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 2130.5 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-pVTZ
ABC
0.42958 0.19521 0.13422

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.162
S2 0.000 0.000 -1.162
N3 0.000 1.184 0.000
N4 0.000 -1.184 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32421.65881.6588
S22.32421.65881.6588
N31.65881.65882.3674
N41.65881.65882.3674

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 88.944 S1 N4 S2 88.944
N3 S1 N4 91.056 N3 S2 N4 91.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.634      
2 S 0.634      
3 N -0.634      
4 N -0.634      


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 5.134 0.000 0.000
y 0.000 7.325 0.000
z 0.000 0.000 9.367


<r2> (average value of r2) Å2
<r2> 85.458
(<r2>)1/2 9.244