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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-489.789012
Energy at 298.15K 
HF Energy-489.215290
Nuclear repulsion energy119.657567
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 CISD/Def2TZVPP
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 2390 2390 60.75      
2 A1 1038 1038 147.86      
3 A1 910 910 76.82      
4 A1 333 333 20.64      
5 A2 771 771 0.00      
6 B1 2393 2393 158.04      
7 B1 745 745 156.47      
8 B2 1027 1027 340.96      
9 B2 948 948 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 5277.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5277.3 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 CISD/Def2TZVPP
ABC
0.83030 0.26119 0.21388

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.444
F2 0.000 1.273 -0.483
F3 0.000 -1.273 -0.483
H4 1.223 0.000 1.238
H5 -1.223 0.000 1.238

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.57431.57431.45801.4580
F21.57432.54512.46502.4650
F31.57432.54512.46502.4650
H41.45802.46502.46502.4454
H51.45802.46502.46502.4454

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.867 F2 Si1 H4 108.704
F2 Si1 H5 108.704 F3 Si1 H4 108.704
F3 Si1 H5 108.704 H4 Si1 H5 113.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability