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

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-344.110689
Energy at 298.15K-344.110225
Nuclear repulsion energy32.509777
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 BLYP/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 1118 1112 15.72      

Unscaled Zero Point Vibrational Energy (zpe) 559.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 556.1 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 BLYP/6-31+G**
B
0.70989

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.532
N2 0.000 0.000 -1.063

Atom - Atom Distances (Å)
  Si1 N2
Si11.5952
N21.5952

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 BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.463      
2 N -0.463      


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 2.896 2.896
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.250 0.000 0.000
y 0.000 -18.250 0.000
z 0.000 0.000 -18.705
Traceless
 xyz
x 0.227 0.000 0.000
y 0.000 0.227 0.000
z 0.000 0.000 -0.454
Polar
3z2-r2-0.908
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> 23.368
(<r2>)1/2 4.834