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

using model chemistry: MP4=FULL/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP4=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-291.111268
Energy at 298.15K 
HF Energy-290.642653
Nuclear repulsion energy15.700727
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 MP4=FULL/aug-cc-pCVTZ
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 2233 2233        
2 A1 770 770        
3 E 2270 2270        
3 E 2270 2270        
4 E 945 945        
4 E 944 944        

Unscaled Zero Point Vibrational Energy (zpe) 4715.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4715.7 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 MP4=FULL/aug-cc-pCVTZ
ABC
4.76113 4.76113 2.81481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.407 -0.368
H3 1.219 -0.704 -0.368
H4 -1.219 -0.704 -0.368

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47681.47681.4768
H21.47682.43772.4377
H31.47682.43772.4377
H41.47682.43772.4377

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 111.243 H2 Si1 H4 111.243
H3 Si1 H4 111.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability