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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-39.994333
Energy at 298.15K-39.996298
HF Energy-39.994333
Nuclear repulsion energy51.309346
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 B3LYP/CEP-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 908 877 0.00      
2 Ag 632 610 0.00      
3 B1u 657 635 4.39      
4 B2u 751 725 31.04      
5 B3g 923 891 0.00      
6 B3u 447 431 23.21      

Unscaled Zero Point Vibrational Energy (zpe) 2158.4 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 2084.4 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 B3LYP/CEP-31G*
ABC
0.42263 0.18733 0.12980

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.186
S2 0.000 0.000 -1.186
N3 0.000 1.193 0.000
N4 0.000 -1.193 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37261.68271.6827
S22.37261.68271.6827
N31.68271.68272.3868
N41.68271.68272.3868

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 89.658 S1 N4 S2 89.658
N3 S1 N4 90.342 N3 S2 N4 90.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.307      
2 S 0.307      
3 N -0.307      
4 N -0.307      


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 -34.954 0.000 0.000
y 0.000 -39.918 0.000
z 0.000 0.000 -29.607
Traceless
 xyz
x -0.192 0.000 0.000
y 0.000 -7.637 0.000
z 0.000 0.000 7.829
Polar
3z2-r215.658
x2-y24.963
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.905 0.000 0.000
y 0.000 6.154 0.000
z 0.000 0.000 8.220


<r2> (average value of r2) Å2
<r2> 52.882
(<r2>)1/2 7.272