return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-388.960576
Energy at 298.15K 
HF Energy-388.890463
Nuclear repulsion energy62.911233
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/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2342 2342 40.74 157.66 0.04 0.07
2 A1 1113 1113 283.17 15.08 0.59 0.75
3 A1 951 951 8.25 7.21 0.51 0.68
4 E 2342 2342 175.38 47.80 0.75 0.86
4 E 2342 2342 175.37 47.81 0.75 0.86
5 E 960 960 115.73 24.46 0.75 0.86
5 E 960 960 115.72 24.47 0.75 0.86
6 E 790 790 79.04 9.60 0.75 0.86
6 E 789 789 79.04 9.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6294.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6294.0 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/3-21G*
ABC
2.87343 0.47103 0.47103

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.498
F2 0.000 0.000 -1.106
H3 0.000 1.393 0.995
H4 -1.206 -0.696 0.995
H5 1.206 -0.696 0.995

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60451.47881.47881.4788
F21.60452.52072.52072.5207
H31.47882.52072.41272.4127
H41.47882.52072.41272.4127
H51.47882.52072.41272.4127

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.614 F2 Si1 H4 109.614
F2 Si1 H5 109.614 H3 Si1 H4 109.329
H3 Si1 H5 109.329 H4 Si1 H5 109.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability