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: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-390.628509
Energy at 298.15K 
HF Energy-390.225491
Nuclear repulsion energy63.031911
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 CCD/cc-pVTZ
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 2290 2139 31.01      
2 A1 1015 947 216.68      
3 A1 896 837 63.50      
4 E 2295 2143 145.99      
5 E 2295 2143 145.99      
6 E 987 921 98.59      
7 E 987 921 98.59      
8 E 744 694 62.82      
9 E 744 694 62.82      

Unscaled Zero Point Vibrational Energy (zpe) 6126.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5719.9 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 CCD/cc-pVTZ
ABC
2.84039 0.47416 0.47416

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.501
F2 0.000 0.000 -1.102
H3 0.000 1.401 0.966
H4 -1.213 -0.701 0.966
H5 1.213 -0.701 0.966

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60271.47631.47631.4763
F21.60272.49802.49802.4980
H31.47632.49802.42672.4267
H41.47632.49802.42672.4267
H51.47632.49802.42672.4267

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.376 F2 Si1 H4 108.376
F2 Si1 H5 108.376 H3 Si1 H4 110.544
H3 Si1 H5 110.544 H4 Si1 H5 110.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability