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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-489.692463
Energy at 298.15K 
HF Energy-489.155729
Nuclear repulsion energy117.803367
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 MP4/6-311G**
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 2369 2298        
2 A1 1015 984        
3 A1 867 841        
4 A1 324 315        
5 A2 769 746        
6 B1 2378 2306        
7 B1 738 716        
8 B2 1030 999        
9 B2 920 892        

Unscaled Zero Point Vibrational Energy (zpe) 5205.7 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5048.0 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 MP4/6-311G**
ABC
0.80868 0.25248 0.20674

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.295 -0.490
F3 0.000 -1.295 -0.490
H4 1.227 0.000 1.248
H5 -1.227 0.000 1.248

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60161.60161.46301.4630
F21.60162.59022.49112.4911
F31.60162.59022.49112.4911
H41.46302.49112.49112.4547
H51.46302.49112.49112.4547

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.928 F2 Si1 H4 108.673
F2 Si1 H5 108.673 F3 Si1 H4 108.673
F3 Si1 H5 108.673 H4 Si1 H5 114.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability