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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-588.281116
Energy at 298.15K 
HF Energy-587.847623
Nuclear repulsion energy177.946249
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 QCISD/6-31G
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 2316 2232 67.97      
2 A1 774 746 70.04      
3 A1 375 361 105.01      
4 E 948 914 221.71      
5 E 810 780 23.78      
4 E 948 914 221.71      
5 E 810 780 23.78      
6 E 262 252 21.24      
6 E 262 252 21.24      

Unscaled Zero Point Vibrational Energy (zpe) 3752.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3615.8 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 QCISD/6-31G
ABC
0.21210 0.21210 0.12248

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.360
H2 0.000 0.000 1.842
F3 0.000 1.554 -0.255
F4 1.346 -0.777 -0.255
F5 -1.346 -0.777 -0.255

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.48201.67111.67111.6711
H21.48202.60982.60982.6098
F31.67112.60982.69152.6915
F41.67112.60982.69152.6915
F51.67112.60982.69152.6915

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.582 H2 Si1 F4 111.582
H2 Si1 F5 111.582 F3 Si1 F4 107.280
F3 Si1 F5 107.280 F4 Si1 F5 107.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability