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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-489.919390
Energy at 298.15K 
HF Energy-489.227375
Nuclear repulsion energy118.517932
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 MP2/aug-cc-pVQZ
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 2357 2239 56.54 202.95 0.06 0.11
2 A1 1013 962 132.31 3.96 0.71 0.83
3 A1 868 825 72.23 6.67 0.08 0.15
4 A1 319 303 18.16 0.41 0.70 0.82
5 A2 749 711 0.00 5.42 0.75 0.86
6 B1 2365 2246 138.95 29.00 0.75 0.86
7 B1 722 685 133.07 1.88 0.75 0.86
8 B2 992 942 310.54 0.01 0.75 0.86
9 B2 913 867 3.86 3.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5148.5 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4889.5 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 MP2/aug-cc-pVQZ
ABC
0.81652 0.25587 0.20962

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.286 -0.487
F3 0.000 -1.286 -0.487
H4 1.231 0.000 1.241
H5 -1.231 0.000 1.241

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59061.59061.46391.4639
F21.59062.57182.48132.4813
F31.59062.57182.48132.4813
H41.46392.48132.48132.4620
H51.46392.48132.48132.4620

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.885 F2 Si1 H4 108.577
F2 Si1 H5 108.577 F3 Si1 H4 108.577
F3 Si1 H5 108.577 H4 Si1 H5 114.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability