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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-489.515454
Energy at 298.15K 
HF Energy-489.080915
Nuclear repulsion energy117.655962
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/6-31G*
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 2350 2225 72.91      
2 A1 1016 962 184.42      
3 A1 892 844 50.91      
4 A1 327 309 20.98      
5 A2 767 726 0.00      
6 B1 2363 2236 189.73      
7 B1 744 704 157.77      
8 B2 1046 990 357.14      
9 B2 935 885 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 5220.1 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4940.8 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/6-31G*
ABC
0.80411 0.25230 0.20660

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.451
F2 0.000 1.295 -0.491
F3 0.000 -1.295 -0.491
H4 1.239 0.000 1.259
H5 -1.239 0.000 1.259

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60161.60161.47841.4784
F21.60162.59002.50442.5044
F31.60162.59002.50442.5044
H41.47842.50442.50442.4772
H51.47842.50442.50442.4772

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.917 F2 Si1 H4 108.738
F2 Si1 H5 108.738 F3 Si1 H4 108.738
F3 Si1 H5 108.738 H4 Si1 H5 113.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability