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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-489.830717
Energy at 298.15K 
HF Energy-489.199287
Nuclear repulsion energy118.805348
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/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 2348 2218 58.14      
2 A1 1011 955 142.81      
3 A1 893 844 70.68      
4 A1 327 309 19.77      
5 A2 755 713 0.00      
6 B1 2356 2226 150.53      
7 B1 733 693 151.53      
8 B2 1009 953 318.87      
9 B2 930 878 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 5180.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4893.7 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/cc-pVTZ
ABC
0.81738 0.25766 0.21088

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.448
F2 0.000 1.281 -0.487
F3 0.000 -1.281 -0.487
H4 1.231 0.000 1.244
H5 -1.231 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58611.58611.46621.4662
F21.58612.56242.48082.4808
F31.58612.56242.48082.4808
H41.46622.48082.48082.4625
H51.46622.48082.48082.4625

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.761 F2 Si1 H4 108.667
F2 Si1 H5 108.667 F3 Si1 H4 108.667
F3 Si1 H5 108.667 H4 Si1 H5 114.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability