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All results from a given calculation for SiH (Silylidyne)

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-286.586559
Energy at 298.15K 
HF Energy-286.586559
Nuclear repulsion energy4.974180
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 M06-2X/STO-3G
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 2496 2496 230.22 88.07 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 1248.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1248.0 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 M06-2X/STO-3G
B
7.81206

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.099
H2 0.000 0.000 -1.390

Atom - Atom Distances (Å)
  Si1 H2
Si11.4894
H21.4894

picture of Silylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.222      
2 H -0.222      


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 0.140 0.140
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.518 0.000 0.000
y 0.000 -8.957 0.000
z 0.000 0.000 -13.571
Traceless
 xyz
x -0.254 0.000 0.000
y 0.000 3.588 0.000
z 0.000 0.000 -3.334
Polar
3z2-r2-6.668
x2-y2-2.561
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.285 0.000 0.000
y 0.000 1.600 0.000
z 0.000 0.000 1.623


<r2> (average value of r2) Å2
<r2> 9.159
(<r2>)1/2 3.026