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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-291.371926
Energy at 298.15K-291.372149
HF Energy-291.253162
Nuclear repulsion energy21.418539
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 MP2/6-311G**
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 2333 2217 70.37      
2 A1 1668 1585 38.89      
3 A1 995 945 93.01      
4 A1 717 682 58.38      
5 A2 880 837 0.00      
6 B1 1688 1604 80.70      
7 B1 915 869 172.37      
8 B2 2335 2219 138.24      
9 B2 789 749 129.98      

Unscaled Zero Point Vibrational Energy (zpe) 6160.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5853.5 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 MP2/6-311G**
ABC
2.33685 1.92477 1.66410

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.204 0.851
H3 0.000 -1.204 0.851
H4 -1.204 0.000 -0.851
H5 1.204 0.000 -0.851

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47431.47431.47431.4743
H21.47432.40762.40762.4076
H31.47432.40762.40762.4076
H41.47432.40762.40762.4076
H51.47432.40762.40762.4076

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