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

using model chemistry: CCSD=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-290.840568
Energy at 298.15K-290.842625
HF Energy-290.640369
Nuclear repulsion energy15.672585
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=FULL/cc-pVTZ
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 2236 2120 6.65      
2 A1 787 746 68.85      
3 E 2271 2153 113.46      
3 E 2271 2153 113.47      
4 E 955 905 64.16      
4 E 955 905 64.16      

Unscaled Zero Point Vibrational Energy (zpe) 4736.7 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 4490.9 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 CCSD=FULL/cc-pVTZ
ABC
4.73718 4.73718 2.81010

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.409 -0.373
H3 1.220 -0.704 -0.373
H4 -1.220 -0.704 -0.373

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47951.47951.4795
H21.47952.43972.4397
H31.47952.43972.4397
H41.47952.43972.4397

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 111.075 H2 Si1 H4 111.075
H3 Si1 H4 111.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability