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

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
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 2081 1991 214.97      
2 A1 1031 986 84.91      
3 B2 2079 1990 275.30      

Unscaled Zero Point Vibrational Energy (zpe) 2595.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2483.7 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 CCD/aug-cc-pVTZ
ABC
8.10798 6.94997 3.74222

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.131
H2 0.000 1.097 -0.920
H3 0.000 -1.097 -0.920

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51961.5196
H21.51962.1940
H31.51962.1940

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 92.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-290.135966
Energy at 298.15K-290.136564
HF Energy-290.024035
Nuclear repulsion energy10.204918
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/aug-cc-pVTZ
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 2210 2115 15.54      
2 A1 894 855 64.83      
3 B2 2270 2172 68.60      

Unscaled Zero Point Vibrational Energy (zpe) 2686.9 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2571.4 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/aug-cc-pVTZ
ABC
15.66065 5.14955 3.87528

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.274 -0.662
H3 0.000 -1.274 -0.662

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.48211.4821
H21.48212.5488
H31.48212.5488

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