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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-486.941154
Energy at 298.15K 
HF Energy-486.613091
Nuclear repulsion energy118.357667
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 MP2=FULL/3-21G*
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 2432 2306 81.48 112.03 0.11 0.19
2 A1 1045 991 230.99 18.52 0.56 0.72
3 A1 949 899 9.83 6.84 0.47 0.64
4 A1 350 332 22.00 0.84 0.75 0.86
5 A2 815 772 0.00 14.78 0.75 0.86
6 B1 2434 2307 204.74 30.90 0.75 0.86
7 B1 778 737 185.73 5.07 0.75 0.86
8 B2 1147 1088 356.68 2.43 0.75 0.86
9 B2 994 942 11.35 9.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5471.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5187.1 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 MP2=FULL/3-21G*
ABC
0.80129 0.25756 0.20946

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.282 -0.493
F3 0.000 -1.282 -0.493
H4 1.221 0.000 1.270
H5 -1.221 0.000 1.270

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59291.59291.46941.4694
F21.59292.56402.49872.4987
F31.59292.56402.49872.4987
H41.46942.49872.49872.4413
H51.46942.49872.49872.4413

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.183 F2 Si1 H4 109.295
F2 Si1 H5 109.295 F3 Si1 H4 109.295
F3 Si1 H5 109.295 H4 Si1 H5 112.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability