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

using model chemistry: QCISD/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
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-290.137023
Energy at 298.15K-290.137651
HF Energy-290.022998
Nuclear repulsion energy10.015677
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 QCISD/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 2106 2009 248.24      
2 A1 1050 1002 107.00      
3 B2 2100 2003 307.44      

Unscaled Zero Point Vibrational Energy (zpe) 2627.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2507.1 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 QCISD/6-311G**
ABC
8.16919 6.96654 3.76004

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.131
H2 0.000 1.096 -0.917
H3 0.000 -1.096 -0.917

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51591.5159
H21.51592.1914
H31.51592.1914

picture of silicon dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 92.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-290.108726
Energy at 298.15K-290.109327
HF Energy-290.016263
Nuclear repulsion energy10.238663
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 QCISD/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 2245 2142 14.51      
2 A1 905 863 88.15      
3 B2 2304 2198 81.95      

Unscaled Zero Point Vibrational Energy (zpe) 2726.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2601.6 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 QCISD/6-311G**
ABC
15.62320 5.19978 3.90132

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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
H21.47732.5365
H31.47732.5365

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