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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-105.131311
Energy at 298.15K 
HF Energy-104.958571
Nuclear repulsion energy21.594888
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/LANL2DZ
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 2281 2197 34.80 228.09 0.04 0.08
2 A1 1006 969 268.52 22.27 0.69 0.82
3 A1 757 729 48.71 7.33 0.37 0.54
4 E 2301 2216 118.06 66.87 0.75 0.86
4 E 2301 2216 118.06 66.87 0.75 0.86
5 E 989 953 99.37 39.09 0.75 0.86
5 E 989 953 99.37 39.09 0.75 0.86
6 E 715 688 63.94 18.89 0.75 0.86
6 E 715 688 63.94 18.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6026.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5804.2 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/LANL2DZ
ABC
2.80709 0.42236 0.42236

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.541
F2 0.000 0.000 -1.172
H3 0.000 1.409 0.993
H4 -1.221 -0.705 0.993
H5 1.221 -0.705 0.993

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.71261.48021.48021.4802
F21.71262.58332.58332.5833
H31.48022.58332.44112.4411
H41.48022.58332.44112.4411
H51.48022.58332.44112.4411

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.798 F2 Si1 H4 107.798
F2 Si1 H5 107.798 H3 Si1 H4 111.091
H3 Si1 H5 111.091 H4 Si1 H5 111.091
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability