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: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-288.044919
Energy at 298.15K 
HF Energy-287.971319
Nuclear repulsion energy4.843302
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/3-21G*
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 2085 1994 241.05      

Unscaled Zero Point Vibrational Energy (zpe) 1042.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 997.1 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/3-21G*
B
7.40638

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

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 -1.428

Atom - Atom Distances (Å)
  Si1 H2
Si11.5296
H21.5296

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