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

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-291.219468
Energy at 298.15K 
HF Energy-291.219468
Nuclear repulsion energy15.504402
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 wB97X-D/cc-pVDZ
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 2213 2108 3.81 253.15 0.08 0.15
2 A1 757 721 59.12 1.54 0.10 0.18
3 E 2249 2142 123.30 83.15 0.75 0.86
3 E 2249 2142 123.23 83.18 0.75 0.86
4 E 929 885 57.40 25.49 0.75 0.86
4 E 929 885 57.42 25.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4662.2 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 4441.2 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 wB97X-D/cc-pVDZ
ABC
4.63542 4.63542 2.75061

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.081
H2 0.000 1.424 -0.377
H3 1.233 -0.712 -0.377
H4 -1.233 -0.712 -0.377

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49561.49561.4956
H21.49562.46602.4660
H31.49562.46602.4660
H41.49562.46602.4660

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 111.059 H2 Si1 H4 111.059
H3 Si1 H4 111.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.094      
2 H -0.031      
3 H -0.031      
4 H -0.031      


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 0.052 0.052
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.769 0.000 0.000
y 0.000 -15.769 0.000
z 0.000 0.000 -16.122
Traceless
 xyz
x 0.177 0.000 0.000
y 0.000 0.177 0.000
z 0.000 0.000 -0.353
Polar
3z2-r2-0.706
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 4.294 0.000 0.000
y 0.000 4.296 -0.000
z 0.000 -0.000 2.998


<r2> (average value of r2) Å2
<r2> 16.522
(<r2>)1/2 4.065