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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

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(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-489.980975
Energy at 298.15K 
HF Energy-489.204904
Nuclear repulsion energy118.544984
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(T)=FULL/daug-cc-pVTZ
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 2321 2321        
2 A1 981 981        
3 A1 871 871        
4 A1 314 314        
5 A2 734 734        
6 B1 2334 2334        
7 B1 715 715        
8 B2 983 983        
9 B2 912 912        

Unscaled Zero Point Vibrational Energy (zpe) 5082.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5082.0 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(T)=FULL/daug-cc-pVTZ
ABC
0.81514 0.25627 0.20988

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.285 -0.487
F3 0.000 -1.285 -0.487
H4 1.234 0.000 1.242
H5 -1.234 0.000 1.242

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59001.59001.46661.4666
F21.59002.56932.48262.4826
F31.59002.56932.48262.4826
H41.46662.48262.48262.4684
H51.46662.48262.48262.4684

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.800 F2 Si1 H4 108.560
F2 Si1 H5 108.560 F3 Si1 H4 108.560
F3 Si1 H5 108.560 H4 Si1 H5 114.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability