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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-489.694666
Energy at 298.15K 
HF Energy-489.179641
Nuclear repulsion energy117.791541
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 MP3/TZVP
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 2363 2210 56.80      
2 A1 992 928 157.99      
3 A1 872 815 85.32      
4 A1 312 291 22.79      
5 A2 736 689 0.00      
6 B1 2377 2223 145.20      
7 B1 723 676 163.97      
8 B2 983 919 379.28      
9 B2 913 854 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5134.8 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4802.1 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 MP3/TZVP
ABC
0.80176 0.25352 0.20714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.455
F2 0.000 1.292 -0.492
F3 0.000 -1.292 -0.492
H4 1.234 0.000 1.244
H5 -1.234 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60231.60231.46451.4645
F21.60232.58402.49142.4914
F31.60232.58402.49142.4914
H41.46452.49142.49142.4678
H51.46452.49142.49142.4678

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.475 F2 Si1 H4 108.577
F2 Si1 H5 108.577 F3 Si1 H4 108.577
F3 Si1 H5 108.577 H4 Si1 H5 114.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability