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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-489.823233
Energy at 298.15K 
HF Energy-489.193623
Nuclear repulsion energy118.921781
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 MP3/6-311+G(3df,2p)
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 2342 2342 55.88      
2 A1 1007 1007 133.71      
3 A1 878 878 78.03      
4 A1 326 326 19.48      
5 A2 752 752 0.00      
6 B1 2352 2352 139.15      
7 B1 728 728 141.41      
8 B2 994 994 319.58      
9 B2 921 921 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 5149.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5149.5 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 MP3/6-311+G(3df,2p)
ABC
0.82215 0.25762 0.21114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.447
F2 0.000 1.281 -0.485
F3 0.000 -1.281 -0.485
H4 1.230 0.000 1.240
H5 -1.230 0.000 1.240

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58441.58441.46411.4641
F21.58442.56272.47652.4765
F31.58442.56272.47652.4765
H41.46412.47652.47652.4603
H51.46412.47652.47652.4603

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.948 F2 Si1 H4 108.597
F2 Si1 H5 108.597 F3 Si1 H4 108.597
F3 Si1 H5 108.597 H4 Si1 H5 114.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability