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

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-290.746137
Energy at 298.15K-290.748184
HF Energy-290.625031
Nuclear repulsion energy15.546264
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/cc-pVDZ
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 2219 2102 4.94      
2 A1 782 741 77.24      
3 E 2254 2135 110.76      
3 E 2254 2135 110.76      
4 E 940 890 66.47      
4 E 940 890 66.47      

Unscaled Zero Point Vibrational Energy (zpe) 4693.6 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4446.3 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/cc-pVDZ
ABC
4.66514 4.66514 2.76181

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.421 -0.374
H3 1.230 -0.710 -0.374
H4 -1.230 -0.710 -0.374

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49151.49151.4915
H21.49152.46102.4610
H31.49152.46102.4610
H41.49152.46102.4610

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 111.175 H2 Si1 H4 111.175
H3 Si1 H4 111.175
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability