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All results from a given calculation for SiH (Silylidyne)

using model chemistry: ROHF/3-21G*

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 ROHF/3-21G*
 hartrees
Energy at 0K-287.968175
Energy at 298.15K 
HF Energy-287.968175
Nuclear repulsion energy4.901651
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 ROHF/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 2207 2005 357.03      

Unscaled Zero Point Vibrational Energy (zpe) 1103.7 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1002.7 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 ROHF/3-21G*
B
7.58591

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.101
H2 0.000 0.000 -1.411

Atom - Atom Distances (Å)
  Si1 H2
Si11.5114
H21.5114

picture of Silylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.151      
2 H -0.151      


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 -0.494 0.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.387 0.000 0.000
y 0.000 -11.678 0.000
z 0.000 0.000 -17.132
Traceless
 xyz
x -1.981 0.000 0.000
y 0.000 5.081 0.000
z 0.000 0.000 -3.100
Polar
3z2-r2-6.199
x2-y2-4.708
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> 11.541
(<r2>)1/2 3.397