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All results from a given calculation for SiO (Silicon monoxide)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-362.767534
Energy at 298.15K 
HF Energy-362.767534
Nuclear repulsion energy37.156372
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/3-21G
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 1128 1122 2.65 11.84 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 563.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 560.8 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/3-21G
B
0.65105

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.580
O2 0.000 0.000 -1.015

Atom - Atom Distances (Å)
  Si1 O2
Si11.5951
O21.5951

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.458      
2 O -0.458      


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 1.768 1.768
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.684 0.000 0.000
y 0.000 -16.684 0.000
z 0.000 0.000 -21.084
Traceless
 xyz
x 2.200 0.000 0.000
y 0.000 2.200 0.000
z 0.000 0.000 -4.401
Polar
3z2-r2-8.802
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 2.798 0.000 0.000
y 0.000 2.798 0.000
z 0.000 0.000 4.089


<r2> (average value of r2) Å2
<r2> 24.289
(<r2>)1/2 4.928