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

using model chemistry: CCD/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 CCD/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 2117 2022 252.11      
2 A1 1055 1008 110.79      
3 B2 2111 2016 309.71      

Unscaled Zero Point Vibrational Energy (zpe) 2641.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2522.8 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 CCD/6-311G**
ABC
8.18942 6.97416 3.76655

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.095 -0.916
H3 0.000 -1.095 -0.916

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51461.5146
H21.51462.1902
H31.51462.1902

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 92.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-290.107537
Energy at 298.15K-290.108139
HF Energy-290.016272
Nuclear repulsion energy10.248367
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 CCD/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 2257 2156 14.74      
2 A1 910 869 90.62      
3 B2 2316 2212 83.27      

Unscaled Zero Point Vibrational Energy (zpe) 2741.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2618.3 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 CCD/6-311G**
ABC
15.66737 5.20796 3.90868

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.267 -0.662
H3 0.000 -1.267 -0.662

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.47591.4759
H21.47592.5345
H31.47592.5345

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