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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CISD/daug-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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-390.611290
Energy at 298.15K 
HF Energy-390.228850
Nuclear repulsion energy63.158787
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 CISD/daug-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 2331 2331 33.60      
2 A1 1025 1025 207.89      
3 A1 896 896 79.00      
4 E 2333 2333 145.90      
5 E 2333 2333 145.90      
6 E 1002 1002 97.74      
7 E 1002 1002 97.74      
8 E 752 752 61.05      
9 E 752 752 61.05      

Unscaled Zero Point Vibrational Energy (zpe) 6212.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6212.6 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 CISD/daug-cc-pVTZ
ABC
2.85617 0.47587 0.47587

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-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 -1.100
H3 0.000 1.397 0.962
H4 -1.210 -0.699 0.962
H5 1.210 -0.699 0.962

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60051.47131.47131.4713
F21.60052.49052.49052.4905
H31.47132.49052.42002.4200
H41.47132.49052.42002.4200
H51.47132.49052.42002.4200

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.265 F2 Si1 H4 108.265
F2 Si1 H5 108.265 H3 Si1 H4 110.650
H3 Si1 H5 110.650 H4 Si1 H5 110.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability