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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-489.843966
Energy at 298.15K 
HF Energy-489.215132
Nuclear repulsion energy119.330563
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/Def2TZVPP
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 2349 2349 57.95      
2 A1 1016 1016 144.56      
3 A1 901 901 71.14      
4 A1 329 329 20.06      
5 A2 757 757 0.00      
6 B1 2356 2356 148.85      
7 B1 733 733 150.15      
8 B2 1014 1014 325.97      
9 B2 933 933 2.84      

Unscaled Zero Point Vibrational Energy (zpe) 5193.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5193.1 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/Def2TZVPP
ABC
0.82684 0.25958 0.21270

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.445
F2 0.000 1.276 -0.484
F3 0.000 -1.276 -0.484
H4 1.228 0.000 1.241
H5 -1.228 0.000 1.241

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.57831.57831.46341.4634
F21.57832.55282.47212.4721
F31.57832.55282.47212.4721
H41.46342.47212.47212.4552
H51.46342.47212.47212.4552

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.947 F2 Si1 H4 108.673
F2 Si1 H5 108.673 F3 Si1 H4 108.673
F3 Si1 H5 108.673 H4 Si1 H5 114.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability