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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP2/6-31G*

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*
 hartrees
Energy at 0K-489.505698
Energy at 298.15K 
HF Energy-489.080782
Nuclear repulsion energy117.439508
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*
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 2394 2257 80.43 131.96 0.10 0.19
2 A1 1032 974 189.29 19.78 0.65 0.78
3 A1 884 834 51.87 5.08 0.19 0.32
4 A1 323 305 19.87 0.73 0.74 0.85
5 A2 774 729 0.00 14.84 0.75 0.86
6 B1 2404 2267 209.52 36.84 0.75 0.86
7 B1 745 703 157.29 4.90 0.75 0.86
8 B2 1056 996 366.52 3.54 0.75 0.86
9 B2 937 883 0.41 8.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5273.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4973.3 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*
ABC
0.80603 0.25057 0.20542

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.451
F2 0.000 1.300 -0.491
F3 0.000 -1.300 -0.491
H4 1.233 0.000 1.258
H5 -1.233 0.000 1.258

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60531.60531.47321.4732
F21.60532.60002.50322.5032
F31.60532.60002.50322.5032
H41.47322.50322.50322.4657
H51.47322.50322.50322.4657

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.155 F2 Si1 H4 108.733
F2 Si1 H5 108.733 F3 Si1 H4 108.733
F3 Si1 H5 108.733 H4 Si1 H5 113.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability