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

using model chemistry: HF/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 HF/cc-pVQZ
 hartrees
Energy at 0K-903.924843
Energy at 298.15K-903.927089
HF Energy-903.924843
Nuclear repulsion energy219.179131
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 HF/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 1128 1025 0.00      
2 Ag 752 683 0.00      
3 B1u 651 591 35.66      
4 B2u 968 879 89.37      
5 B3g 1069 971 0.00      
6 B3u 551 501 28.45      

Unscaled Zero Point Vibrational Energy (zpe) 2559.5 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 2325.0 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 HF/cc-pVQZ
ABC
0.46987 0.20509 0.14277

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.134
S2 0.000 0.000 -1.134
N3 0.000 1.132 0.000
N4 0.000 -1.132 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.26761.60201.6020
S22.26761.60201.6020
N31.60201.60202.2637
N41.60201.60202.2637

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 90.098 S1 N4 S2 90.098
N3 S1 N4 89.902 N3 S2 N4 89.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.568      
2 S 0.568      
3 N -0.568      
4 N -0.568      


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 -36.510 0.000 0.000
y 0.000 -41.181 0.000
z 0.000 0.000 -31.556
Traceless
 xyz
x -0.141 0.000 0.000
y 0.000 -7.148 0.000
z 0.000 0.000 7.289
Polar
3z2-r214.578
x2-y24.671
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.288 0.000 0.000
y 0.000 6.390 0.000
z 0.000 0.000 8.968


<r2> (average value of r2) Å2
<r2> 81.813
(<r2>)1/2 9.045