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

using model chemistry: CCSD=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=FULL/TZVP
 hartrees
Energy at 0K-290.783743
Energy at 298.15K-290.785795
HF Energy-290.629428
Nuclear repulsion energy15.659487
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/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 2236 2119 7.92      
2 A1 789 747 93.30      
3 E 2272 2153 124.67      
3 E 2272 2153 124.67      
4 E 945 895 75.27      
4 E 945 895 75.27      

Unscaled Zero Point Vibrational Energy (zpe) 4729.5 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4481.2 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/TZVP
ABC
4.73298 4.73298 2.80247

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=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 1.411 -0.371
H3 1.222 -0.705 -0.371
H4 -1.222 -0.705 -0.371

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48071.48071.4807
H21.48072.44312.4431
H31.48072.44312.4431
H41.48072.44312.4431

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 111.166 H2 Si1 H4 111.166
H3 Si1 H4 111.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability