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All results from a given calculation for SiN (Silicon nitride)

using model chemistry: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-344.043383
Energy at 298.15K-344.042926
Nuclear repulsion energy32.905937
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 B3PW91/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1178 1131 25.56      

Unscaled Zero Point Vibrational Energy (zpe) 588.9 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 565.4 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 B3PW91/6-31+G**
B
0.72729

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.525
N2 0.000 0.000 -1.051

Atom - Atom Distances (Å)
  Si1 N2
Si11.5760
N21.5760

picture of Silicon nitride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.445      
2 N -0.445      


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 2.800 2.800
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.916 0.000 0.000
y 0.000 -17.916 0.000
z 0.000 0.000 -18.484
Traceless
 xyz
x 0.284 0.000 0.000
y 0.000 0.284 0.000
z 0.000 0.000 -0.568
Polar
3z2-r2-1.136
x2-y20.000
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 22.899
(<r2>)1/2 4.785