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 SiH (Silylidyne)

using model chemistry: B2PLYP/aug-cc-pVTZ

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 B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-289.873603
Energy at 298.15K 
HF Energy-289.845285
Nuclear repulsion energy4.854988
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 B2PLYP/aug-cc-pVTZ
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 2043 1963 283.58 210.43 0.41 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1021.5 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 981.6 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 B2PLYP/aug-cc-pVTZ
B
7.44216

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.102
H2 0.000 0.000 -1.424

Atom - Atom Distances (Å)
  Si1 H2
Si11.5260
H21.5260

picture of Silylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.144      
2 H -0.144      


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 -0.098 0.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.912 0.000 0.000
y 0.000 -16.608 0.000
z 0.000 0.000 -16.657
Traceless
 xyz
x 4.721 0.000 0.000
y 0.000 -2.324 0.000
z 0.000 0.000 -2.397
Polar
3z2-r2-4.795
x2-y24.696
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.774 0.000 0.000
y 0.000 6.290 0.000
z 0.000 0.000 5.960


<r2> (average value of r2) Å2
<r2> 11.578
(<r2>)1/2 3.403