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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at mPW1PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-905.873225
Energy at 298.15K-905.875343
HF Energy-905.873225
Nuclear repulsion energy215.464737
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 mPW1PW91/6-311+G(3df,2p)
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 981 981 0.00      
2 Ag 665 665 0.00      
3 B1u 692 692 0.51      
4 B2u 845 845 47.12      
5 B3g 966 966 0.00      
6 B3u 497 497 19.60      

Unscaled Zero Point Vibrational Energy (zpe) 2322.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2322.3 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 mPW1PW91/6-311+G(3df,2p)
ABC
0.44499 0.20079 0.13836

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.146
S2 0.000 0.000 -1.146
N3 0.000 1.163 0.000
N4 0.000 -1.163 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29171.63271.6327
S22.29171.63271.6327
N31.63271.63272.3261
N41.63271.63272.3261

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 89.146 S1 N4 S2 89.146
N3 S1 N4 90.854 N3 S2 N4 90.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.411      
2 S 0.411      
3 N -0.411      
4 N -0.411      


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 -36.408 0.000 0.000
y 0.000 -40.729 0.000
z 0.000 0.000 -31.338
Traceless
 xyz
x -0.375 0.000 0.000
y 0.000 -6.856 0.000
z 0.000 0.000 7.231
Polar
3z2-r214.462
x2-y24.321
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.009 0.000 0.000
y 0.000 6.961 0.000
z 0.000 0.000 9.114


<r2> (average value of r2) Å2
<r2> 83.536
(<r2>)1/2 9.140