return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3 (Silyl radical)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-5.441510
Energy at 298.15K 
HF Energy-5.441510
Nuclear repulsion energy4.909461
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 HF/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2292 2071 24.42 262.53 0.13 0.22
2 A1 878 793 149.83 3.32 0.52 0.69
3 E 2322 2098 201.23 119.27 0.75 0.86
3 E 2322 2098 201.23 119.27 0.75 0.86
4 E 1003 906 93.17 21.60 0.75 0.86
4 E 1003 906 93.17 21.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4909.5 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 4435.2 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 HF/CEP-121G*
ABC
4.65467 4.65467 2.78469

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.082
H2 0.000 1.415 -0.385
H3 1.225 -0.708 -0.385
H4 -1.225 -0.708 -0.385

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49001.49001.4900
H21.49002.45092.4509
H31.49002.45092.4509
H41.49002.45092.4509

picture of Silyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 110.654 H2 Si1 H4 110.654
H3 Si1 H4 110.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.181      
2 H -0.060      
3 H -0.060      
4 H -0.060      


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 0.165 0.165
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.867 0.000 0.000
y 0.000 -14.867 0.000
z 0.000 0.000 -14.986
Traceless
 xyz
x 0.059 0.000 0.000
y 0.000 0.059 0.000
z 0.000 0.000 -0.119
Polar
3z2-r2-0.238
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 3.950 0.000 0.000
y 0.000 3.950 0.000
z 0.000 0.000 3.085


<r2> (average value of r2) Å2
<r2> 15.788
(<r2>)1/2 3.973