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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-489.713694
Energy at 298.15K 
HF Energy-489.104131
Nuclear repulsion energy119.424839
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 MP3=FULL/6-31G(2df,p)
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 2360 2360 54.56      
2 A1 1024 1024 149.26      
3 A1 908 908 50.12      
4 A1 335 335 17.85      
5 A2 757 757 0.00      
6 B1 2367 2367 137.30      
7 B1 737 737 142.80      
8 B2 1038 1038 295.36      
9 B2 937 937 8.02      

Unscaled Zero Point Vibrational Energy (zpe) 5230.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5230.3 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 MP3=FULL/6-31G(2df,p)
ABC
0.82576 0.26039 0.21318

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.445
F2 0.000 1.274 -0.484
F3 0.000 -1.274 -0.484
H4 1.228 0.000 1.243
H5 -1.228 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.57691.57691.46411.4641
F21.57692.54862.47232.4723
F31.57692.54862.47232.4723
H41.46412.47232.47232.4555
H51.46412.47232.47232.4555

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.821 F2 Si1 H4 108.719
F2 Si1 H5 108.719 F3 Si1 H4 108.719
F3 Si1 H5 108.719 H4 Si1 H5 113.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability