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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-489.977619
Energy at 298.15K 
HF Energy-489.203763
Nuclear repulsion energy118.176494
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 MP4=FULL/aug-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 2328 2256        
2 A1 993 963        
3 A1 860 834        
4 A1 315 305        
5 A2 750 727        
6 B1 2338 2266        
7 B1 711 689        
8 B2 975 945        
9 B2 901 873        

Unscaled Zero Point Vibrational Energy (zpe) 5085.6 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 4929.5 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 MP4=FULL/aug-cc-pVTZ
ABC
0.80941 0.25480 0.20848

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-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 1.233 0.000 1.244
H5 -1.233 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59591.59591.46531.4653
F21.59592.57732.48702.4870
F31.59592.57732.48702.4870
H41.46532.48702.48702.4658
H51.46532.48702.48702.4658

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.697 F2 Si1 H4 108.591
F2 Si1 H5 108.591 F3 Si1 H4 108.591
F3 Si1 H5 108.591 H4 Si1 H5 114.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability