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

using model chemistry: HF/6-31G**

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/6-31G**
 hartrees
Energy at 0K-903.770992
Energy at 298.15K-903.773229
HF Energy-903.770992
Nuclear repulsion energy217.241462
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/6-31G**
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 1018 0.00      
2 Ag 751 678 0.00      
3 B1u 681 615 43.18      
4 B2u 948 856 96.56      
5 B3g 1085 979 0.00      
6 B3u 536 483 37.01      

Unscaled Zero Point Vibrational Energy (zpe) 2564.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2314.3 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/6-31G**
ABC
0.46797 0.19974 0.13999

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.149
S2 0.000 0.000 -1.149
N3 0.000 1.134 0.000
N4 0.000 -1.134 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29771.61441.6144
S22.29771.61441.6144
N31.61441.61442.2683
N41.61441.61442.2683

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 90.740 S1 N4 S2 90.740
N3 S1 N4 89.260 N3 S2 N4 89.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.687      
2 S 0.687      
3 N -0.687      
4 N -0.687      


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 -36.434 0.000 0.000
y 0.000 -42.011 0.000
z 0.000 0.000 -31.249
Traceless
 xyz
x 0.196 0.000 0.000
y 0.000 -8.170 0.000
z 0.000 0.000 7.974
Polar
3z2-r215.947
x2-y25.577
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.341 0.000 0.000
y 0.000 5.504 0.000
z 0.000 0.000 7.830


<r2> (average value of r2) Å2
<r2> 83.082
(<r2>)1/2 9.115