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

using model chemistry: MP2/CEP-31G

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 MP2/CEP-31G
 hartrees
Energy at 0K-4.844136
Energy at 298.15K-4.844755
HF Energy-4.803071
Nuclear repulsion energy2.928132
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 MP2/CEP-31G
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 1934 1869 394.44      
2 A1 1011 977 142.72      
3 B2 1965 1899 495.88      

Unscaled Zero Point Vibrational Energy (zpe) 2454.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2372.1 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 MP2/CEP-31G
ABC
7.60099 6.49338 3.50183

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.136
H2 0.000 1.135 -0.950
H3 0.000 -1.135 -0.950

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.57081.5708
H21.57082.2698
H31.57082.2698

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 92.518
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-4.831361
Energy at 298.15K-4.831948
HF Energy-4.799667
Nuclear repulsion energy2.998196
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 MP2/CEP-31G
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 2123 2051 39.31      
2 A1 860 831 108.66      
3 B2 2196 2122 205.61      

Unscaled Zero Point Vibrational Energy (zpe) 2589.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2502.0 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 MP2/CEP-31G
ABC
14.94309 4.93631 3.71056

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.097
H2 0.000 1.302 -0.678
H3 0.000 -1.302 -0.678

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51471.5147
H21.51472.6033
H31.51472.6033

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability