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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-489.701707
Energy at 298.15K 
HF Energy-489.103845
Nuclear repulsion energy118.930044
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(2df,p)
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 2362 2220 57.99 125.78 0.10 0.17
2 A1 1025 964 145.64 9.18 0.65 0.79
3 A1 892 838 48.77 5.05 0.13 0.23
4 A1 329 309 16.52 0.49 0.73 0.84
5 A2 757 712 0.00 8.13 0.75 0.86
6 B1 2368 2225 145.83 29.04 0.75 0.86
7 B1 732 688 136.44 3.45 0.75 0.86
8 B2 1032 970 294.49 0.15 0.75 0.86
9 B2 932 876 2.55 4.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5213.9 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 4900.5 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(2df,p)
ABC
0.82385 0.25741 0.21107

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.446
F2 0.000 1.282 -0.485
F3 0.000 -1.282 -0.485
H4 1.228 0.000 1.244
H5 -1.228 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58391.58391.46481.4648
F21.58392.56402.47772.4777
F31.58392.56402.47772.4777
H41.46482.47772.47772.4566
H51.46482.47772.47772.4566

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.072 F2 Si1 H4 108.660
F2 Si1 H5 108.660 F3 Si1 H4 108.660
F3 Si1 H5 108.660 H4 Si1 H5 113.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability