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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-486.752025
Energy at 298.15K 
HF Energy-486.472745
Nuclear repulsion energy115.896492
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 CISD/3-21G
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 2340 2203 85.09      
2 A1 991 932 231.04      
3 A1 898 845 7.06      
4 A1 336 316 28.37      
5 A2 785 739 0.00      
6 B1 2341 2204 195.60      
7 B1 759 714 202.86      
8 B2 1096 1031 354.79      
9 B2 961 904 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 5252.7 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4944.4 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 CISD/3-21G
ABC
0.74512 0.25116 0.20158

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.476
F2 0.000 1.298 -0.514
F3 0.000 -1.298 -0.514
H4 1.232 0.000 1.295
H5 -1.232 0.000 1.295

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63291.63291.47871.4787
F21.63292.59692.54432.5443
F31.63292.59692.54432.5443
H41.47872.54432.54432.4630
H51.47872.54432.54432.4630

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 105.348 F2 Si1 H4 109.611
F2 Si1 H5 109.611 F3 Si1 H4 109.611
F3 Si1 H5 109.611 H4 Si1 H5 112.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability