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

using model chemistry: B3LYP/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 B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-905.895784
Energy at 298.15K-905.897833
HF Energy-905.895784
Nuclear repulsion energy213.642957
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/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 945 914 0.00      
2 Ag 650 629 0.00      
3 B1u 652 631 0.57      
4 B2u 795 769 44.05      
5 B3g 926 895 0.00      
6 B3u 483 467 20.04      

Unscaled Zero Point Vibrational Energy (zpe) 2225.6 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 2152.2 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/6-311+G(3df,2p)
ABC
0.44053 0.19653 0.13590

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.158
S2 0.000 0.000 -1.158
N3 0.000 1.169 0.000
N4 0.000 -1.169 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31641.64551.6455
S22.31641.64551.6455
N31.64551.64552.3378
N41.64551.64552.3378

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 89.472 S1 N4 S2 89.472
N3 S1 N4 90.528 N3 S2 N4 90.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.401      
2 S 0.401      
3 N -0.401      
4 N -0.401      


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 -36.686 0.000 0.000
y 0.000 -41.249 0.000
z 0.000 0.000 -31.462
Traceless
 xyz
x -0.331 0.000 0.000
y 0.000 -7.175 0.000
z 0.000 0.000 7.506
Polar
3z2-r215.011
x2-y24.563
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.125 0.000 0.000
y 0.000 7.148 0.000
z 0.000 0.000 9.333


<r2> (average value of r2) Å2
<r2> 84.831
(<r2>)1/2 9.210