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All results from a given calculation for SiH (Silylidyne)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-289.485294
Energy at 298.15K 
HF Energy-289.409674
Nuclear repulsion energy4.810606
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 CCSD(T)/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 2024 1947        

Unscaled Zero Point Vibrational Energy (zpe) 1011.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 973.4 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 CCSD(T)/6-31G*
B
7.30860

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.103
H2 0.000 0.000 -1.437

Atom - Atom Distances (Å)
  Si1 H2
Si11.5398
H21.5398

picture of Silylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability