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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-390.970123
Energy at 298.15K 
HF Energy-390.873661
Nuclear repulsion energy62.309084
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 B2PLYP=FULL/6-31+G**
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 2318 2205 40.03 235.62 0.04 0.08
2 A1 1015 965 257.86 10.74 0.66 0.80
3 A1 850 808 83.50 6.43 0.38 0.56
4 E 2328 2214 169.69 61.42 0.75 0.86
4 E 2328 2214 169.70 61.43 0.75 0.86
5 E 990 942 102.40 16.27 0.75 0.86
5 E 990 942 102.40 16.27 0.75 0.86
6 E 728 692 55.84 15.47 0.75 0.86
6 E 728 692 55.85 15.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6137.3 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5836.5 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 B2PLYP=FULL/6-31+G**
ABC
2.83980 0.46070 0.46070

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.512
F2 0.000 0.000 -1.119
H3 0.000 1.401 0.969
H4 -1.213 -0.701 0.969
H5 1.213 -0.701 0.969

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.63061.47381.47381.4738
F21.63062.51412.51412.5141
H31.47382.51412.42702.4270
H41.47382.51412.42702.4270
H51.47382.51412.42702.4270

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.058 F2 Si1 H4 108.058
F2 Si1 H5 108.058 H3 Si1 H4 110.847
H3 Si1 H5 110.847 H4 Si1 H5 110.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability