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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCD/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-489.861940
Energy at 298.15K 
HF Energy-489.211444
Nuclear repulsion energy119.081498
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/aug-cc-pV(T+d)Z
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 2325 2325 56.49      
2 A1 1007 1007 132.55      
3 A1 884 884 74.35      
4 A1 325 325 19.30      
5 A2 754 754 0.00      
6 B1 2332 2332 140.67      
7 B1 729 729 138.74      
8 B2 998 998 314.01      
9 B2 922 922 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 5138.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5138.0 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/aug-cc-pV(T+d)Z
ABC
0.81999 0.25906 0.21197

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.447
F2 0.000 1.278 -0.486
F3 0.000 -1.278 -0.486
H4 1.230 0.000 1.244
H5 -1.230 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58201.58201.46581.4658
F21.58202.55522.47742.4774
F31.58202.55522.47742.4774
H41.46582.47742.47742.4609
H51.46582.47742.47742.4609

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.720 F2 Si1 H4 108.693
F2 Si1 H5 108.693 F3 Si1 H4 108.693
F3 Si1 H5 108.693 H4 Si1 H5 114.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability