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

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-905.669963
Energy at 298.15K-905.671994
HF Energy-905.669963
Nuclear repulsion energy210.371426
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 B3PW91/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 932 899 0.00      
2 Ag 634 612 0.00      
3 B1u 677 653 5.13      
4 B2u 780 753 26.86      
5 B3g 944 911 0.00      
6 B3u 462 445 22.43      

Unscaled Zero Point Vibrational Energy (zpe) 2214.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2136.6 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 B3PW91/cc-pVDZ
ABC
0.42736 0.19049 0.13176

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.176
S2 0.000 0.000 -1.176
N3 0.000 1.187 0.000
N4 0.000 -1.187 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35281.67101.6710
S22.35281.67101.6710
N31.67101.67102.3736
N41.67101.67102.3736

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 89.497 S1 N4 S2 89.497
N3 S1 N4 90.503 N3 S2 N4 90.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.465      
2 S 0.465      
3 N -0.465      
4 N -0.465      


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 -36.036 0.000 0.000
y 0.000 -40.411 0.000
z 0.000 0.000 -30.974
Traceless
 xyz
x -0.344 0.000 0.000
y 0.000 -6.906 0.000
z 0.000 0.000 7.250
Polar
3z2-r214.499
x2-y24.375
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.968 0.000 0.000
y 0.000 5.641 0.000
z 0.000 0.000 7.825


<r2> (average value of r2) Å2
<r2> 86.369
(<r2>)1/2 9.293