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

using model chemistry: CCD/aug-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 CCD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-290.169476
Energy at 298.15K-290.170116
HF Energy-290.032151
Nuclear repulsion energy10.013798
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-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 2079 2079 213.10      
2 A1 1033 1033 85.70      
3 B2 2076 2076 271.43      

Unscaled Zero Point Vibrational Energy (zpe) 2594.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2594.2 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-pV(T+d)Z
ABC
8.14532 6.97949 3.75874

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

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 -0.918
H3 0.000 -1.095 -0.918

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51631.5163
H21.51632.1893
H31.51632.1893

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 92.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at CCD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-290.137286
Energy at 298.15K-290.137906
HF Energy-290.025472
Nuclear repulsion energy10.224291
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-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 2209 2209 15.47      
2 A1 898 898 65.54      
3 B2 2267 2267 67.37      

Unscaled Zero Point Vibrational Energy (zpe) 2687.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2687.1 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 CCD/aug-cc-pV(T+d)Z
ABC
15.63487 5.17881 3.89023

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.271 -0.663
H3 0.000 -1.271 -0.663

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.47931.4793
H21.47932.5416
H31.47932.5416

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