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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-489.651126
Energy at 298.15K 
HF Energy-489.150871
Nuclear repulsion energy118.091093
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 CCD/6-311G*
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 2313 2209 57.01      
2 A1 1006 961 176.99      
3 A1 881 842 72.19      
4 A1 331 316 23.89      
5 A2 769 735 0.00      
6 B1 2325 2220 146.19      
7 B1 742 709 170.49      
8 B2 1030 984 378.10      
9 B2 924 882 1.49      

Unscaled Zero Point Vibrational Energy (zpe) 5160.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4928.7 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 CCD/6-311G*
ABC
0.80626 0.25477 0.20838

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.288 -0.490
F3 0.000 -1.288 -0.490
H4 1.238 0.000 1.247
H5 -1.238 0.000 1.247

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59651.59651.47131.4713
F21.59652.57692.49252.4925
F31.59652.57692.49252.4925
H41.47132.49252.49252.4760
H51.47132.49252.49252.4760

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.621 F2 Si1 H4 108.607
F2 Si1 H5 108.607 F3 Si1 H4 108.607
F3 Si1 H5 108.607 H4 Si1 H5 114.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability