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

using model chemistry: MP4=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Energy calculated at MP4=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-290.281188
Energy at 298.15K-290.281813
HF Energy-290.032047
Nuclear repulsion energy10.029318
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/cc-pV(T+d)Z
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 2076 2076        
2 A1 1029 1029        
3 B2 2077 2077        

Unscaled Zero Point Vibrational Energy (zpe) 2590.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2590.7 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/cc-pV(T+d)Z
ABC
8.09697 7.05751 3.77079

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.132
H2 0.000 1.089 -0.921
H3 0.000 -1.089 -0.921

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51411.5141
H21.51412.1772
H31.51412.1772

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 91.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at MP4=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-290.246118
Energy at 298.15K-290.246718
HF Energy-290.025211
Nuclear repulsion energy10.248518
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/cc-pV(T+d)Z
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 2214 2214        
2 A1 898 898        
3 B2 2274 2274        

Unscaled Zero Point Vibrational Energy (zpe) 2693.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2693.1 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 MP4=FULL/cc-pV(T+d)Z
ABC
15.69211 5.20529 3.90872

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.094
H2 0.000 1.268 -0.661
H3 0.000 -1.268 -0.661

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.47581.4758
H21.47582.5351
H31.47582.5351

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