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All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-289.879915
Energy at 298.15K-289.880123
HF Energy-289.784211
Nuclear repulsion energy21.333307
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=FULL/3-21G*
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 2354 2231 63.29      
2 A1 1683 1595 34.40      
3 A1 990 939 77.44      
4 A1 713 676 51.13      
5 A2 880 834 0.00      
6 B1 1705 1616 72.31      
7 B1 906 859 146.34      
8 B2 2359 2236 123.40      
9 B2 782 741 110.45      

Unscaled Zero Point Vibrational Energy (zpe) 6185.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5864.2 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 MP2=FULL/3-21G*
ABC
2.31830 1.90948 1.65087

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.209 0.855
H3 0.000 -1.209 0.855
H4 -1.209 0.000 -0.855
H5 1.209 0.000 -0.855

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48021.48021.48021.4802
H21.48022.41722.41722.4172
H31.48022.41722.41722.4172
H41.48022.41722.41722.4172
H51.48022.41722.41722.4172

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability