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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-489.762665
Energy at 298.15K 
HF Energy-489.179695
Nuclear repulsion energy117.882973
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 MP3=FULL/TZVP
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 2360 2203 56.61      
2 A1 993 927 158.02      
3 A1 873 815 85.75      
4 A1 312 291 22.84      
5 A2 737 688 0.00      
6 B1 2375 2217 145.46      
7 B1 723 675 164.29      
8 B2 983 918 379.39      
9 B2 914 853 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 5134.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4793.9 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 MP3=FULL/TZVP
ABC
0.80312 0.25390 0.20746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.455
F2 0.000 1.291 -0.492
F3 0.000 -1.291 -0.492
H4 1.233 0.000 1.243
H5 -1.233 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60111.60111.46321.4632
F21.60112.58212.48922.4892
F31.60112.58212.48922.4892
H41.46322.48922.48922.4660
H51.46322.48922.48922.4660

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.480 F2 Si1 H4 108.568
F2 Si1 H5 108.568 F3 Si1 H4 108.568
F3 Si1 H5 108.568 H4 Si1 H5 114.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability