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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD(T)=FULL/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(T)=FULL/6-31G*
 hartrees
Energy at 0K-489.543118
Energy at 298.15K 
HF Energy-489.080706
Nuclear repulsion energy117.470094
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/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 2335 2335        
2 A1 1008 1008        
3 A1 886 886        
4 A1 323 323        
5 A2 760 760        
6 B1 2348 2348        
7 B1 736 736        
8 B2 1043 1043        
9 B2 929 929        

Unscaled Zero Point Vibrational Energy (zpe) 5184.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5184.3 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 QCISD(T)=FULL/6-31G*
ABC
0.80212 0.25141 0.20590

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.297 -0.492
F3 0.000 -1.297 -0.492
H4 1.239 0.000 1.260
H5 -1.239 0.000 1.260

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60421.60421.47961.4796
F21.60422.59472.50752.5075
F31.60422.59472.50752.5075
H41.47962.50752.50752.4790
H51.47962.50752.50752.4790

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.941 F2 Si1 H4 108.736
F2 Si1 H5 108.736 F3 Si1 H4 108.736
F3 Si1 H5 108.736 H4 Si1 H5 113.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability