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

using model chemistry: B3LYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-901.445226
Energy at 298.15K-901.447032
HF Energy-901.445226
Nuclear repulsion energy207.752451
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/3-21G*
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 856 824 0.00      
2 Ag 593 570 0.00      
3 B1u 569 548 9.49      
4 B2u 656 631 8.97      
5 B3g 881 847 0.00      
6 B3u 414 398 24.02      

Unscaled Zero Point Vibrational Energy (zpe) 1984.3 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1908.9 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/3-21G*
ABC
0.42165 0.18440 0.12829

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.196
S2 0.000 0.000 -1.196
N3 0.000 1.195 0.000
N4 0.000 -1.195 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.39141.69031.6903
S22.39141.69031.6903
N31.69031.69032.3896
N41.69031.69032.3896

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 90.042 S1 N4 S2 90.042
N3 S1 N4 89.958 N3 S2 N4 89.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.549      
2 S 0.549      
3 N -0.549      
4 N -0.549      


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 -36.163 0.000 0.000
y 0.000 -41.533 0.000
z 0.000 0.000 -31.582
Traceless
 xyz
x 0.394 0.000 0.000
y 0.000 -7.660 0.000
z 0.000 0.000 7.266
Polar
3z2-r214.531
x2-y25.369
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.832 0.000 0.000
y 0.000 5.151 0.000
z 0.000 0.000 7.561


<r2> (average value of r2) Å2
<r2> 88.486
(<r2>)1/2 9.407