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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.289178
HF Energy-0.289178
Nuclear repulsion energy72.511747
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 AM1
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 2249 2145 9.56 326.27 0.12 0.21
2 A1 1094 1043 119.36 4.67 0.24 0.39
3 A1 865 825 140.97 106.97 0.72 0.84
4 A1 256 244 30.76 1.39 0.73 0.84
5 A2 704 671 0.00 50.05 0.75 0.86
6 B1 2248 2144 28.16 225.29 0.75 0.86
7 B1 589 562 206.76 0.29 0.75 0.86
8 B2 1203 1148 198.82 0.00 0.75 0.86
9 B2 835 796 282.87 42.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5021.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4788.2 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 AM1
ABC
0.76857 0.25586 0.20496

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.465
F2 0.000 1.289 -0.508
F3 0.000 -1.289 -0.508
H4 1.175 0.000 1.314
H5 -1.175 0.000 1.314

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61491.61491.45001.4500
F21.61492.57732.52252.5225
F31.61492.57732.52252.5225
H41.45002.52252.52252.3509
H51.45002.52252.52252.3509

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 105.877 F2 Si1 H4 110.663
F2 Si1 H5 110.663 F3 Si1 H4 110.663
F3 Si1 H5 110.663 H4 Si1 H5 108.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability