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All results from a given calculation for SiHF3 (trifluorosilane)

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-0.447557
HF Energy-0.447557
Nuclear repulsion energy113.777579
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 2267 2162 28.41 264.67 0.29 0.44
2 A1 1034 985 79.65 7.65 0.03 0.07
3 A1 310 296 103.20 0.77 0.71 0.83
4 E 1222 1165 230.07 0.80 0.75 0.86
4 E 1222 1165 230.07 0.80 0.75 0.86
5 E 771 735 191.79 43.72 0.75 0.86
5 E 771 735 191.79 43.72 0.75 0.86
6 E 225 215 22.92 1.83 0.75 0.86
6 E 225 215 22.92 1.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4023.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3836.5 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
0.22867 0.22867 0.13240

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.349
H2 0.000 0.000 1.789
F3 0.000 1.495 -0.247
F4 1.294 -0.747 -0.247
F5 -1.294 -0.747 -0.247

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.43991.60941.60941.6094
H21.43992.52642.52642.5264
F31.60942.52642.58882.5888
F41.60942.52642.58882.5888
F51.60942.52642.58882.5888

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.769 H2 Si1 F4 111.769
H2 Si1 F5 111.769 F3 Si1 F4 107.079
F3 Si1 F5 107.079 F4 Si1 F5 107.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability