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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-489.533783
Energy at 298.15K 
HF Energy-489.089232
Nuclear repulsion energy116.013798
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 CID/cc-pVDZ
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 2378 2197 54.18      
2 A1 1006 930 161.36      
3 A1 871 805 63.99      
4 A1 313 289 24.04      
5 A2 758 700 0.00      
6 B1 2391 2209 146.82      
7 B1 727 672 164.62      
8 B2 1019 941 337.80      
9 B2 920 850 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 5191.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4796.8 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 CID/cc-pVDZ
ABC
0.78258 0.24505 0.20033

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.463
F2 0.000 1.315 -0.499
F3 0.000 -1.315 -0.499
H4 1.239 0.000 1.252
H5 -1.239 0.000 1.252

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.62951.62951.46831.4683
F21.62952.62992.51572.5157
F31.62952.62992.51572.5157
H41.46832.51572.51572.4771
H51.46832.51572.51572.4771

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.603 F2 Si1 H4 108.492
F2 Si1 H5 108.492 F3 Si1 H4 108.492
F3 Si1 H5 108.492 H4 Si1 H5 115.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability