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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-489.538902
Energy at 298.15K 
HF Energy-489.084095
Nuclear repulsion energy117.685058
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 2416 2258 80.15 130.99 0.10 0.18
2 A1 1044 975 195.55 17.97 0.64 0.78
3 A1 892 834 50.68 4.98 0.18 0.30
4 A1 324 303 19.88 0.74 0.74 0.85
5 A2 780 729 0.00 13.45 0.75 0.86
6 B1 2426 2266 207.15 35.48 0.75 0.86
7 B1 749 700 160.88 4.57 0.75 0.86
8 B2 1067 997 374.83 3.04 0.75 0.86
9 B2 946 884 0.18 7.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5321.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4972.7 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
0.81183 0.25121 0.20599

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 0.450
F2 0.000 1.299 -0.489
F3 0.000 -1.299 -0.489
H4 1.223 0.000 1.252
H5 -1.223 0.000 1.252

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60291.60291.46241.4624
F21.60292.59752.49282.4928
F31.60292.59752.49282.4928
H41.46242.49282.49282.4464
H51.46242.49282.49282.4464

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.233 F2 Si1 H4 108.736
F2 Si1 H5 108.736 F3 Si1 H4 108.736
F3 Si1 H5 108.736 H4 Si1 H5 113.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability