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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-489.834695
Energy at 298.15K 
HF Energy-489.199168
Nuclear repulsion energy118.633793
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2334 2179 58.09      
2 A1 1007 940 140.54      
3 A1 888 829 70.40      
4 A1 326 304 19.57      
5 A2 752 702 0.00      
6 B1 2343 2187 149.92      
7 B1 731 682 149.49      
8 B2 1004 937 316.24      
9 B2 925 864 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 5154.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4812.6 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/cc-pVTZ
ABC
0.81534 0.25686 0.21025

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.283 -0.487
F3 0.000 -1.283 -0.487
H4 1.233 0.000 1.245
H5 -1.233 0.000 1.245

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58841.58841.46781.4678
F21.58842.56642.48382.4838
F31.58842.56642.48382.4838
H41.46782.48382.48382.4656
H51.46782.48382.48382.4656

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.774 F2 Si1 H4 108.657
F2 Si1 H5 108.657 F3 Si1 H4 108.657
F3 Si1 H5 108.657 H4 Si1 H5 114.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability