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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-390.576331
Energy at 298.15K 
HF Energy-390.210382
Nuclear repulsion energy62.411447
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=FULL/TZVP
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 2326 2216 33.53 236.97 0.04 0.08
2 A1 1015 967 260.71 13.27 0.70 0.83
3 A1 855 815 83.74 5.01 0.40 0.58
4 E 2335 2224 152.84 61.96 0.75 0.86
4 E 2335 2224 152.84 61.96 0.75 0.86
5 E 994 947 117.26 19.54 0.75 0.86
5 E 994 947 117.26 19.54 0.75 0.86
6 E 732 697 64.83 15.77 0.75 0.86
6 E 732 697 64.83 15.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6158.3 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5867.0 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=FULL/TZVP
ABC
2.84866 0.46226 0.46226

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.510
F2 0.000 0.000 -1.117
H3 0.000 1.399 0.969
H4 -1.212 -0.700 0.969
H5 1.212 -0.700 0.969

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.62751.47211.47211.4721
F21.62752.51132.51132.5113
H31.47212.51132.42322.4232
H41.47212.51132.42322.4232
H51.47212.51132.42322.4232

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.130 F2 Si1 H4 108.130
F2 Si1 H5 108.130 H3 Si1 H4 110.778
H3 Si1 H5 110.778 H4 Si1 H5 110.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability