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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-489.270710
Energy at 298.15K 
HF Energy-488.954389
Nuclear repulsion energy112.114452
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 QCISD/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 2218 2137 68.88      
2 A1 943 909 170.48      
3 A1 787 758 36.08      
4 A1 281 271 28.85      
5 A2 706 680 0.00      
6 B1 2244 2162 152.49      
7 B1 689 664 150.47      
8 B2 967 932 289.45      
9 B2 849 819 2.18      

Unscaled Zero Point Vibrational Energy (zpe) 4842.0 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4665.7 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 QCISD/6-31G
ABC
0.72376 0.22993 0.18707

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.486
F2 0.000 1.358 -0.521
F3 0.000 -1.358 -0.521
H4 1.269 0.000 1.282
H5 -1.269 0.000 1.282

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.69071.69071.49791.4979
F21.69072.71602.58932.5893
F31.69072.71602.58932.5893
H41.49792.58932.58932.5383
H51.49792.58932.58932.5383

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.875 F2 Si1 H4 108.443
F2 Si1 H5 108.443 F3 Si1 H4 108.443
F3 Si1 H5 108.443 H4 Si1 H5 115.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability