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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-490.024618
Energy at 298.15K 
HF Energy-489.214741
Nuclear repulsion energy118.872922
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/Def2TZVPP
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 2371 2371 58.15 175.12 0.08 0.15
2 A1 1022 1022 136.35 7.01 0.71 0.83
3 A1 880 880 71.81 4.81 0.14 0.24
4 A1 322 322 18.56 0.60 0.72 0.84
5 A2 758 758 0.00 8.42 0.75 0.86
6 B1 2379 2379 148.66 31.79 0.75 0.86
7 B1 728 728 141.24 3.23 0.75 0.86
8 B2 1005 1005 320.56 0.23 0.75 0.86
9 B2 925 925 0.37 5.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5195.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5195.1 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 MP2=FULL/Def2TZVPP
ABC
0.82659 0.25656 0.21059

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.446
F2 0.000 1.284 -0.484
F3 0.000 -1.284 -0.484
H4 1.225 0.000 1.238
H5 -1.225 0.000 1.238

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58541.58541.45891.4589
F21.58542.56872.47282.4728
F31.58542.56872.47282.4728
H41.45892.47282.47282.4504
H51.45892.47282.47282.4504

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.211 F2 Si1 H4 108.560
F2 Si1 H5 108.560 F3 Si1 H4 108.560
F3 Si1 H5 108.560 H4 Si1 H5 114.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability