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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-489.542503
Energy at 298.15K 
HF Energy-489.080736
Nuclear repulsion energy117.496692
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 CCSD(T)=FULL/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 2336 2268        
2 A1 1009 979        
3 A1 888 862        
4 A1 323 314        
5 A2 760 738        
6 B1 2349 2280        
7 B1 737 715        
8 B2 1044 1013        
9 B2 929 902        

Unscaled Zero Point Vibrational Energy (zpe) 5187.5 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5035.5 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 CCSD(T)=FULL/6-31G*
ABC
0.80225 0.25157 0.20601

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.297 -0.492
F3 0.000 -1.297 -0.492
H4 1.239 0.000 1.260
H5 -1.239 0.000 1.260

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60391.60391.47951.4795
F21.60392.59392.50722.5072
F31.60392.59392.50722.5072
H41.47952.50722.50722.4788
H51.47952.50722.50722.4788

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.928 F2 Si1 H4 108.739
F2 Si1 H5 108.739 F3 Si1 H4 108.739
F3 Si1 H5 108.739 H4 Si1 H5 113.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability