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All results from a given calculation for SiH (Silylidyne)

using model chemistry: CCD/6-31+G**

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 CCD/6-31+G**
 hartrees
Energy at 0K-289.492459
Energy at 298.15K 
HF Energy-289.412214
Nuclear repulsion energy4.873359
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 CCD/6-31+G**
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 2090 1970 338.01      

Unscaled Zero Point Vibrational Energy (zpe) 1045.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 984.9 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 CCD/6-31+G**
B
7.49859

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.101
H2 0.000 0.000 -1.419

Atom - Atom Distances (Å)
  Si1 H2
Si11.5202
H21.5202

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