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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-390.438375
Energy at 298.15K 
HF Energy-390.152504
Nuclear repulsion energy62.739562
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/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 2373 2217 44.20 176.11 0.04 0.07
2 A1 1084 1013 312.29 14.78 0.65 0.79
3 A1 908 848 37.94 5.83 0.39 0.56
4 E 2380 2224 202.78 51.19 0.75 0.86
4 E 2380 2224 202.78 51.19 0.75 0.86
5 E 1010 944 131.00 22.37 0.75 0.86
5 E 1010 944 131.00 22.37 0.75 0.86
6 E 768 718 70.04 10.32 0.75 0.86
6 E 768 718 70.04 10.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6340.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5924.8 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/6-31G**
ABC
2.88742 0.46710 0.46710

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.504
F2 0.000 0.000 -1.112
H3 0.000 1.390 0.982
H4 -1.203 -0.695 0.982
H5 1.203 -0.695 0.982

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61571.46941.46941.4694
F21.61572.51272.51272.5127
H31.46942.51272.40692.4069
H41.46942.51272.40692.4069
H51.46942.51272.40692.4069

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.975 F2 Si1 H4 108.975
F2 Si1 H5 108.975 H3 Si1 H4 109.963
H3 Si1 H5 109.963 H4 Si1 H5 109.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability