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

using model chemistry: B3LYP/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at B3LYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-291.267228
Energy at 298.15K-291.269271
HF Energy-291.267228
Nuclear repulsion energy15.647472
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 B3LYP/cc-pV(T+d)Z
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 2185 2110 5.60      
2 A1 769 743 63.01      
3 E 2225 2148 116.16      
3 E 2225 2148 116.18      
4 E 936 904 60.71      
4 E 936 904 60.71      

Unscaled Zero Point Vibrational Energy (zpe) 4638.3 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 4477.8 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 B3LYP/cc-pV(T+d)Z
ABC
4.71868 4.71868 2.80374

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.410 -0.375
H3 1.221 -0.705 -0.375
H4 -1.221 -0.705 -0.375

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48191.48191.4819
H21.48192.44252.4425
H31.48192.44252.4425
H41.48192.44252.4425

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 110.993 H2 Si1 H4 110.993
H3 Si1 H4 110.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.127      
2 H -0.042      
3 H -0.042      
4 H -0.042      


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 0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.983 0.000 0.000
y 0.000 -15.983 0.000
z 0.000 0.000 -16.261
Traceless
 xyz
x 0.139 0.000 0.000
y 0.000 0.139 0.000
z 0.000 0.000 -0.277
Polar
3z2-r2-0.555
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 4.741 0.000 0.000
y 0.000 4.741 -0.000
z 0.000 -0.000 3.895


<r2> (average value of r2) Å2
<r2> 16.519
(<r2>)1/2 4.064