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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-390.690404
Energy at 298.15K 
HF Energy-390.242173
Nuclear repulsion energy63.096355
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 CCSD(T)/cc-pVQZ
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 2283 2214 0.00      
2 A1 1005 974 0.00      
3 A1 885 858 0.00      
4 E 2287 2218 0.00      
5 E 2287 2218 0.00      
6 E 977 947 0.00      
7 E 977 947 0.00      
8 E 736 713 0.00      
9 E 735 713 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6085.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5901.1 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 CCSD(T)/cc-pVQZ
ABC
2.84229 0.47527 0.47527

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

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 -1.100
H3 0.000 1.401 0.965
H4 -1.213 -0.700 0.965
H5 1.213 -0.700 0.965

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60081.47551.47551.4755
F21.60082.49522.49522.4952
H31.47552.49522.42592.4259
H41.47552.49522.42592.4259
H51.47552.49522.42592.4259

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.339 F2 Si1 H4 108.339
F2 Si1 H5 108.339 H3 Si1 H4 110.580
H3 Si1 H5 110.580 H4 Si1 H5 110.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability