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All results from a given calculation for SiH3 (Silyl radical)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-290.786676
Energy at 298.15K-290.788724
HF Energy-290.629429
Nuclear repulsion energy15.647051
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)=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2226 2128        
2 A1 782 748        
3 E 2264 2164        
3 E 2263 2164        
4 E 939 898        
4 E 939 898        

Unscaled Zero Point Vibrational Energy (zpe) 4706.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 4499.3 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)=FULL/TZVP
ABC
4.72544 4.72544 2.79798

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.412 -0.371
H3 1.223 -0.706 -0.371
H4 -1.223 -0.706 -0.371

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48191.48191.4819
H21.48192.44502.4450
H31.48192.44502.4450
H41.48192.44502.4450

picture of Silyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 111.167 H2 Si1 H4 111.167
H3 Si1 H4 111.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability