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

using model chemistry: CCSD(T)=FULL/6-31G*

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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-290.103557
Energy at 298.15K-290.104179
HF Energy-289.999458
Nuclear repulsion energy9.921117
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(T)=FULL/6-31G*
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 2064 2004        
2 A1 1022 992        
3 B2 2071 2010        

Unscaled Zero Point Vibrational Energy (zpe) 2578.4 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 2502.9 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(T)=FULL/6-31G*
ABC
7.97241 6.86824 3.68963

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.133
H2 0.000 1.103 -0.928
H3 0.000 -1.103 -0.928

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.53051.5305
H21.53052.2070
H31.53052.2070

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 92.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-290.076609
Energy at 298.15K-290.077203
HF Energy-289.992268
Nuclear repulsion energy10.132786
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(T)=FULL/6-31G*
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 2199 2135        
2 A1 890 864        
3 B2 2263 2197        

Unscaled Zero Point Vibrational Energy (zpe) 2676.2 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 2597.7 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 CCSD(T)=FULL/6-31G*
ABC
15.34014 5.08840 3.82097

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.096
H2 0.000 1.282 -0.669
H3 0.000 -1.282 -0.669

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.49271.4927
H21.49272.5641
H31.49272.5641

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