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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-489.910827
Energy at 298.15K 
HF Energy-489.198908
Nuclear repulsion energy118.354145
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=FULL/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 2369 2249 60.09 178.15 0.08 0.15
2 A1 1019 967 137.72 6.92 0.72 0.84
3 A1 873 829 68.87 4.67 0.13 0.24
4 A1 320 304 18.44 0.57 0.73 0.84
5 A2 755 717 0.00 9.03 0.75 0.86
6 B1 2378 2258 153.98 32.20 0.75 0.86
7 B1 726 689 143.85 3.49 0.75 0.86
8 B2 1001 950 314.42 0.32 0.75 0.86
9 B2 919 872 0.23 5.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5179.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4917.7 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=FULL/cc-pVTZ
ABC
0.81785 0.25458 0.20875

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.289 -0.487
F3 0.000 -1.289 -0.487
H4 1.228 0.000 1.242
H5 -1.228 0.000 1.242

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59311.59311.46171.4617
F21.59312.57902.48172.4817
F31.59312.57902.48172.4817
H41.46172.48172.48172.4554
H51.46172.48172.48172.4554

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.075 F2 Si1 H4 108.583
F2 Si1 H5 108.583 F3 Si1 H4 108.583
F3 Si1 H5 108.583 H4 Si1 H5 114.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability