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All results from a given calculation for SiH (Silylidyne)

using model chemistry: PBEPBEultrafine/6-31G**

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 PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-289.813087
Energy at 298.15K 
HF Energy-289.813087
Nuclear repulsion energy4.769441
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 PBEPBEultrafine/6-31G**
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 1954 1928 336.19 207.28 0.59 0.74

Unscaled Zero Point Vibrational Energy (zpe) 977.2 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 963.8 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 PBEPBEultrafine/6-31G**
B
7.18220

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.104
H2 0.000 0.000 -1.450

Atom - Atom Distances (Å)
  Si1 H2
Si11.5533
H21.5533

picture of Silylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.101      
2 H -0.101      


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 -0.374 0.374
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.635 0.000 0.000
y 0.000 -16.191 0.000
z 0.000 0.000 -16.360
Traceless
 xyz
x 4.640 0.000 0.000
y 0.000 -2.194 0.000
z 0.000 0.000 -2.447
Polar
3z2-r2-4.893
x2-y24.556
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.909 0.000 0.000
y 0.000 3.390 0.000
z 0.000 0.000 4.126


<r2> (average value of r2) Å2
<r2> 11.451
(<r2>)1/2 3.384