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

using model chemistry: B2PLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-905.415345
Energy at 298.15K-905.417276
HF Energy-905.194233
Nuclear repulsion energy207.838839
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 B2PLYP/cc-pVDZ
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 855 819 0.00      
2 Ag 608 582 0.00      
3 B1u 650 623 2.56      
4 B2u 722 691 11.62      
5 B3g 885 847 0.00      
6 B3u 445 426 20.10      

Unscaled Zero Point Vibrational Energy (zpe) 2081.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1993.7 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 B2PLYP/cc-pVDZ
ABC
0.41592 0.18628 0.12866

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.190
S2 0.000 0.000 -1.190
N3 0.000 1.203 0.000
N4 0.000 -1.203 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37931.69191.6919
S22.37931.69191.6919
N31.69191.69192.4060
N41.69191.69192.4060

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 89.360 S1 N4 S2 89.360
N3 S1 N4 90.640 N3 S2 N4 90.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.453      
2 S 0.453      
3 N -0.453      
4 N -0.453      


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 -36.402 0.000 0.000
y 0.000 -40.615 0.000
z 0.000 0.000 -31.424
Traceless
 xyz
x -0.382 0.000 0.000
y 0.000 -6.702 0.000
z 0.000 0.000 7.084
Polar
3z2-r214.169
x2-y24.213
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.941 0.000 0.000
y 0.000 5.667 0.000
z 0.000 0.000 7.807


<r2> (average value of r2) Å2
<r2> 88.125
(<r2>)1/2 9.387