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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD(T)/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)/daug-cc-pVTZ
 hartrees
Energy at 0K-489.882106
Energy at 298.15K 
HF Energy-489.204446
Nuclear repulsion energy118.086549
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)/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 2314 2314        
2 A1 988 988        
3 A1 863 863        
4 A1 312 312        
5 A2 739 739        
6 B1 2326 2326        
7 B1 717 717        
8 B2 977 977        
9 B2 906 906        

Unscaled Zero Point Vibrational Energy (zpe) 5070.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5070.2 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)/daug-cc-pVTZ
ABC
0.80655 0.25469 0.20832

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.289 -0.490
F3 0.000 -1.289 -0.490
H4 1.237 0.000 1.248
H5 -1.237 0.000 1.248

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59661.59661.47051.4705
F21.59662.57742.49222.4922
F31.59662.57742.49222.4922
H41.47052.49222.49222.4739
H51.47052.49222.49222.4739

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.637 F2 Si1 H4 108.619
F2 Si1 H5 108.619 F3 Si1 H4 108.619
F3 Si1 H5 108.619 H4 Si1 H5 114.522
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability