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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-489.666861
Energy at 298.15K 
HF Energy-489.103565
Nuclear repulsion energy118.590003
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 MP2/6-31G(2df,p)
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 2358 2227 58.77 125.62 0.09 0.17
2 A1 1025 968 143.10 9.21 0.66 0.79
3 A1 881 832 51.71 5.05 0.12 0.21
4 A1 327 309 16.67 0.49 0.73 0.84
5 A2 755 713 0.00 8.09 0.75 0.86
6 B1 2363 2232 146.63 29.26 0.75 0.86
7 B1 730 689 136.75 3.37 0.75 0.86
8 B2 1024 967 298.56 0.28 0.75 0.86
9 B2 926 874 0.35 4.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5193.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4905.6 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 MP2/6-31G(2df,p)
ABC
0.82182 0.25551 0.20967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.446
F2 0.000 1.287 -0.485
F3 0.000 -1.287 -0.485
H4 1.229 0.000 1.246
H5 -1.229 0.000 1.246

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58851.58851.46661.4666
F21.58852.57392.48302.4830
F31.58852.57392.48302.4830
H41.46662.48302.48302.4577
H51.46662.48302.48302.4577

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.221 F2 Si1 H4 108.661
F2 Si1 H5 108.661 F3 Si1 H4 108.661
F3 Si1 H5 108.661 H4 Si1 H5 113.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability