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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-489.859589
Energy at 298.15K 
HF Energy-489.198618
Nuclear repulsion energy118.039242
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/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 2321 2250        
2 A1 999 968        
3 A1 864 838        
4 A1 317 308        
5 A2 744 721        
6 B1 2332 2260        
7 B1 719 697        
8 B2 989 959        
9 B2 909 881        

Unscaled Zero Point Vibrational Energy (zpe) 5096.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4939.8 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/cc-pVTZ
ABC
0.81190 0.25350 0.20781

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.450
F2 0.000 1.292 -0.489
F3 0.000 -1.292 -0.489
H4 1.234 0.000 1.248
H5 -1.234 0.000 1.248

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59691.59691.46971.4697
F21.59692.58402.49142.4914
F31.59692.58402.49142.4914
H41.46972.49142.49142.4687
H51.46972.49142.49142.4687

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.017 F2 Si1 H4 108.602
F2 Si1 H5 108.602 F3 Si1 H4 108.602
F3 Si1 H5 108.602 H4 Si1 H5 114.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability