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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-489.879483
Energy at 298.15K 
HF Energy-489.203601
Nuclear repulsion energy118.025972
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 QCISD(T)/aug-cc-pVTZ
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 2314 2237        
2 A1 989 956        
3 A1 862 833        
4 A1 314 303        
5 A2 739 715        
6 B1 2326 2248        
7 B1 715 692        
8 B2 974 942        
9 B2 905 875        

Unscaled Zero Point Vibrational Energy (zpe) 5068.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4900.2 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 QCISD(T)/aug-cc-pVTZ
ABC
0.80556 0.25446 0.20810

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.453
F2 0.000 1.289 -0.491
F3 0.000 -1.289 -0.491
H4 1.237 0.000 1.248
H5 -1.237 0.000 1.248

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59761.59761.47031.4703
F21.59762.57872.49292.4929
F31.59762.57872.49292.4929
H41.47032.49292.49292.4735
H51.47032.49292.49292.4735

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.617 F2 Si1 H4 108.624
F2 Si1 H5 108.624 F3 Si1 H4 108.624
F3 Si1 H5 108.624 H4 Si1 H5 114.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability