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

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-903.836543
Energy at 298.15K-903.838777
HF Energy-903.836543
Nuclear repulsion energy217.501234
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 HF/6-311G*
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 1125 1018 0.00      
2 Ag 752 680 0.00      
3 B1u 673 608 46.03      
4 B2u 936 846 100.96      
5 B3g 1078 975 0.00      
6 B3u 537 485 41.05      

Unscaled Zero Point Vibrational Energy (zpe) 2550.3 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2306.5 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 HF/6-311G*
ABC
0.47111 0.19967 0.14024

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.149
S2 0.000 0.000 -1.149
N3 0.000 1.130 0.000
N4 0.000 -1.130 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29811.61181.6118
S22.29811.61181.6118
N31.61181.61182.2607
N41.61181.61182.2607

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 90.940 S1 N4 S2 90.940
N3 S1 N4 89.060 N3 S2 N4 89.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.656      
2 S 0.656      
3 N -0.656      
4 N -0.656      


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 -36.682 0.000 0.000
y 0.000 -42.360 0.000
z 0.000 0.000 -31.507
Traceless
 xyz
x 0.251 0.000 0.000
y 0.000 -8.265 0.000
z 0.000 0.000 8.014
Polar
3z2-r216.029
x2-y25.677
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.172 0.000 0.000
y 0.000 5.697 0.000
z 0.000 0.000 8.071


<r2> (average value of r2) Å2
<r2> 83.153
(<r2>)1/2 9.119