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All results from a given calculation for SiH2 (silicon dihydride)

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at ROMP2/6-311G*
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-290.067754
Energy at 298.15K-290.068358
HF Energy-290.009791
Nuclear repulsion energy10.238539
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 ROMP2/6-311G*
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 2256 2256        
2 A1 922 922        
3 B2 2310 2310        

Unscaled Zero Point Vibrational Energy (zpe) 2743.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2743.3 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 ROMP2/6-311G*
ABC
15.63155 5.19868 3.90122

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.268 -0.663
H3 0.000 -1.268 -0.663

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.47731.4773
H21.47732.5367
H31.47732.5367

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability