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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-204.166337
Energy at 298.15K 
HF Energy-203.878036
Nuclear repulsion energy48.833058
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/LANL2DZ
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 2330 2244 55.28 175.46 0.10 0.18
2 A1 1002 965 158.88 26.30 0.71 0.83
3 A1 757 729 60.69 7.21 0.14 0.24
4 A1 278 268 29.69 2.13 0.74 0.85
5 A2 724 697 0.00 24.81 0.75 0.86
6 B1 2356 2269 105.43 46.03 0.75 0.86
7 B1 698 673 147.70 8.35 0.75 0.86
8 B2 959 924 299.21 10.74 0.75 0.86
9 B2 817 787 41.43 7.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4960.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4777.1 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/LANL2DZ
ABC
0.73214 0.23004 0.18726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.487
F2 0.000 1.359 -0.519
F3 0.000 -1.359 -0.519
H4 1.248 0.000 1.264
H5 -1.248 0.000 1.264

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.69021.69021.47051.4705
F21.69022.71732.56562.5656
F31.69022.71732.56562.5656
H41.47052.56562.56562.4963
H51.47052.56562.56562.4963

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.000 F2 Si1 H4 108.330
F2 Si1 H5 108.330 F3 Si1 H4 108.330
F3 Si1 H5 108.330 H4 Si1 H5 116.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability