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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-489.521931
Energy at 298.15K 
HF Energy-489.084004
Nuclear repulsion energy117.586224
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 MP2/6-31G**
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 2405 2252 80.70 131.15 0.10 0.18
2 A1 1043 977 193.48 18.07 0.64 0.78
3 A1 887 830 52.79 4.92 0.17 0.29
4 A1 324 303 19.89 0.74 0.74 0.85
5 A2 780 730 0.00 13.46 0.75 0.86
6 B1 2413 2260 208.15 35.68 0.75 0.86
7 B1 749 701 161.24 4.52 0.75 0.86
8 B2 1063 995 374.53 3.36 0.75 0.86
9 B2 942 882 0.98 7.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5302.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4965.6 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 MP2/6-31G**
ABC
0.81113 0.25069 0.20561

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.450
F2 0.000 1.300 -0.489
F3 0.000 -1.300 -0.489
H4 1.224 0.000 1.253
H5 -1.224 0.000 1.253

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60421.60421.46381.4638
F21.60422.60022.49512.4951
F31.60422.60022.49512.4951
H41.46382.49512.49512.4477
H51.46382.49512.49512.4477

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.281 F2 Si1 H4 108.747
F2 Si1 H5 108.747 F3 Si1 H4 108.747
F3 Si1 H5 108.747 H4 Si1 H5 113.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability