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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-489.266765
Energy at 298.15K 
HF Energy-488.954690
Nuclear repulsion energy112.195830
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/6-31G
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 2288 2174 79.89 173.58 0.10 0.19
2 A1 969 921 187.50 29.35 0.67 0.81
3 A1 789 749 38.60 8.26 0.16 0.28
4 A1 282 268 28.54 1.71 0.75 0.86
5 A2 718 682 0.00 24.93 0.75 0.86
6 B1 2313 2197 179.84 50.00 0.75 0.86
7 B1 698 663 156.61 10.06 0.75 0.86
8 B2 990 940 312.72 9.27 0.75 0.86
9 B2 856 814 6.16 10.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4950.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4703.9 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/6-31G
ABC
0.72938 0.22945 0.18691

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.485
F2 0.000 1.360 -0.519
F3 0.000 -1.360 -0.519
H4 1.259 0.000 1.278
H5 -1.259 0.000 1.278

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.69031.69031.48841.4884
F21.69032.71992.58172.5817
F31.69032.71992.58172.5817
H41.48842.58172.58172.5186
H51.48842.58172.58172.5186

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.135 F2 Si1 H4 108.455
F2 Si1 H5 108.455 F3 Si1 H4 108.455
F3 Si1 H5 108.455 H4 Si1 H5 115.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability