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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-487.670301
Energy at 298.15K 
HF Energy-487.561481
Nuclear repulsion energy118.376145
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 B2PLYP=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2391 2391 75.76 117.62 0.11 0.19
2 A1 1024 1024 212.07 17.61 0.53 0.69
3 A1 932 932 6.76 7.28 0.49 0.66
4 A1 342 342 19.75 0.83 0.75 0.86
5 A2 794 794 0.00 14.25 0.75 0.86
6 B1 2393 2393 200.44 32.20 0.75 0.86
7 B1 763 763 167.09 5.25 0.75 0.86
8 B2 1130 1130 314.84 1.97 0.75 0.86
9 B2 973 973 10.91 9.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5370.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5370.8 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 B2PLYP=FULL/3-21G*
ABC
0.79953 0.25798 0.20969

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.453
F2 0.000 1.281 -0.494
F3 0.000 -1.281 -0.494
H4 1.223 0.000 1.270
H5 -1.223 0.000 1.270

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59261.59261.47131.4713
F21.59262.56152.49962.4996
F31.59262.56152.49962.4996
H41.47132.49962.49962.4469
H51.47132.49962.49962.4469

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.066 F2 Si1 H4 109.278
F2 Si1 H5 109.278 F3 Si1 H4 109.278
F3 Si1 H5 109.278 H4 Si1 H5 112.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability