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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-489.644837
Energy at 298.15K 
HF Energy-489.150708
Nuclear repulsion energy117.798637
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 MP2/6-311G*
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 2246 62.75 160.29 0.11 0.20
2 A1 1024 973 182.88 19.31 0.69 0.82
3 A1 871 828 72.69 4.16 0.23 0.38
4 A1 327 310 22.56 1.03 0.74 0.85
5 A2 774 736 0.00 20.82 0.75 0.86
6 B1 2372 2254 162.63 42.93 0.75 0.86
7 B1 743 706 170.12 6.33 0.75 0.86
8 B2 1040 989 382.61 5.81 0.75 0.86
9 B2 922 876 7.84 8.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5217.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4958.2 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 MP2/6-311G*
ABC
0.80764 0.25261 0.20688

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.295 -0.490
F3 0.000 -1.295 -0.490
H4 1.232 0.000 1.247
H5 -1.232 0.000 1.247

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60131.60131.46601.4660
F21.60132.58902.49212.4921
F31.60132.58902.49212.4921
H41.46602.49212.49212.4644
H51.46602.49212.49212.4644

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.882 F2 Si1 H4 108.597
F2 Si1 H5 108.597 F3 Si1 H4 108.597
F3 Si1 H5 108.597 H4 Si1 H5 114.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability