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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-391.058911
Energy at 298.15K 
HF Energy-390.915575
Nuclear repulsion energy62.662134
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/6-311G**
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 2304 2304 33.18 237.37 0.04 0.08
2 A1 1044 1044 270.62 16.70 0.69 0.81
3 A1 869 869 57.86 5.25 0.47 0.64
4 E 2307 2307 157.80 68.12 0.75 0.86
4 E 2307 2307 157.83 68.13 0.75 0.86
5 E 979 979 116.62 24.72 0.75 0.86
5 E 979 979 116.63 24.72 0.75 0.86
6 E 747 747 70.17 15.76 0.75 0.86
6 E 747 747 70.17 15.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6142.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6142.0 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 B2PLYP=FULL/6-311G**
ABC
2.85822 0.46671 0.46671

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
F2 0.000 0.000 -1.111
H3 0.000 1.397 0.978
H4 -1.210 -0.698 0.978
H5 1.210 -0.698 0.978

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61651.47441.47441.4744
F21.61652.51292.51292.5129
H31.47442.51292.41912.4191
H41.47442.51292.41912.4191
H51.47442.51292.41912.4191

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.690 F2 Si1 H4 108.690
F2 Si1 H5 108.690 H3 Si1 H4 110.241
H3 Si1 H5 110.241 H4 Si1 H5 110.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability