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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP4=FULL/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-489.682116
Energy at 298.15K 
HF Energy-489.116680
Nuclear repulsion energy115.286325
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-pVDZ
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 2327 2270        
2 A1 974 950        
3 A1 819 799        
4 A1 292 284        
5 A2 728 710        
6 B1 2348 2290        
7 B1 702 684        
8 B2 946 922        
9 B2 870 849        

Unscaled Zero Point Vibrational Energy (zpe) 5003.3 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 4879.2 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 MP4=FULL/aug-cc-pVDZ
ABC
0.76570 0.24315 0.19817

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.470
F2 0.000 1.320 -0.505
F3 0.000 -1.320 -0.505
H4 1.248 0.000 1.256
H5 -1.248 0.000 1.256

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.64111.64111.47491.4749
F21.64112.63972.52992.5299
F31.64112.63972.52992.5299
H41.47492.52992.52992.4967
H51.47492.52992.52992.4967

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.077 F2 Si1 H4 108.450
F2 Si1 H5 108.450 F3 Si1 H4 108.450
F3 Si1 H5 108.450 H4 Si1 H5 115.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability