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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-489.675345
Energy at 298.15K 
HF Energy-489.156063
Nuclear repulsion energy118.263080
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/6-311G**
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 2380 2273 62.08      
2 A1 1022 976 182.51      
3 A1 886 846 77.41      
4 A1 331 316 23.88      
5 A2 777 742 0.00      
6 B1 2388 2281 160.49      
7 B1 747 714 182.01      
8 B2 1036 990 391.95      
9 B2 935 893 4.45      

Unscaled Zero Point Vibrational Energy (zpe) 5251.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5015.2 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 CCD/6-311G**
ABC
0.81129 0.25507 0.20864

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.451
F2 0.000 1.288 -0.489
F3 0.000 -1.288 -0.489
H4 1.227 0.000 1.245
H5 -1.227 0.000 1.245

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59511.59511.46141.4614
F21.59512.57642.48452.4845
F31.59512.57642.48452.4845
H41.46142.48452.48452.4543
H51.46142.48452.48452.4543

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.728 F2 Si1 H4 108.677
F2 Si1 H5 108.677 F3 Si1 H4 108.677
F3 Si1 H5 108.677 H4 Si1 H5 114.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability