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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-489.720523
Energy at 298.15K 
HF Energy-489.178885
Nuclear repulsion energy116.973705
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 MP4/TZVP
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 2339 2252        
2 A1 980 943        
3 A1 841 809        
4 A1 302 290        
5 A2 727 700        
6 B1 2355 2267        
7 B1 709 683        
8 B2 966 930        
9 B2 890 857        

Unscaled Zero Point Vibrational Energy (zpe) 5053.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 4865.8 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 MP4/TZVP
ABC
0.79750 0.24884 0.20380

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.457
F2 0.000 1.305 -0.494
F3 0.000 -1.305 -0.494
H4 1.237 0.000 1.246
H5 -1.237 0.000 1.246

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61411.61411.46721.4672
F21.61412.60902.50172.5017
F31.61412.60902.50172.5017
H41.46722.50172.50172.4737
H51.46722.50172.50172.4737

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.840 F2 Si1 H4 108.469
F2 Si1 H5 108.469 F3 Si1 H4 108.469
F3 Si1 H5 108.469 H4 Si1 H5 114.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability