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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-290.775383
Energy at 298.15K 
HF Energy-290.637980
Nuclear repulsion energy15.656480
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/6-311+G(3df,2p)
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 2224 2097 8.93      
2 A1 784 739 68.47      
3 E 2256 2128 110.87      
3 E 2256 2128 110.87      
4 E 946 892 64.03      
4 E 946 892 64.03      

Unscaled Zero Point Vibrational Energy (zpe) 4705.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4437.9 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/6-311+G(3df,2p)
ABC
4.73313 4.73313 2.79985

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.411 -0.370
H3 1.222 -0.706 -0.370
H4 -1.222 -0.706 -0.370

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48101.48101.4810
H21.48102.44422.4442
H31.48102.44422.4442
H41.48102.44422.4442

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 111.214 H2 Si1 H4 111.214
H3 Si1 H4 111.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability