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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-489.701320
Energy at 298.15K 
HF Energy-489.179497
Nuclear repulsion energy117.594088
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/TZVP
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 2349 2227 56.77      
2 A1 987 936 156.50      
3 A1 865 820 84.66      
4 A1 310 294 22.53      
5 A2 734 695 0.00      
6 B1 2363 2241 144.16      
7 B1 720 682 161.70      
8 B2 978 927 376.89      
9 B2 907 860 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 5106.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4840.8 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/TZVP
ABC
0.80000 0.25251 0.20638

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.295 -0.493
F3 0.000 -1.295 -0.493
H4 1.235 0.000 1.245
H5 -1.235 0.000 1.245

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60511.60511.46571.4657
F21.60512.58922.49442.4944
F31.60512.58922.49442.4944
H41.46572.49442.49442.4702
H51.46572.49442.49442.4702

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.521 F2 Si1 H4 108.559
F2 Si1 H5 108.559 F3 Si1 H4 108.559
F3 Si1 H5 108.559 H4 Si1 H5 114.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability