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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-588.633059
Energy at 298.15K 
HF Energy-588.016777
Nuclear repulsion energy186.190812
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)/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 2415 2323 0.00      
2 A1 864 831 0.00      
3 A1 424 408 0.00      
4 E 1037 998 0.00      
4 E 1037 998 0.00      
5 E 871 838 0.00      
5 E 871 838 0.00      
6 E 304 292 0.00      
6 E 303 292 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4062.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3908.7 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)/6-31G*
ABC
0.23232 0.23232 0.13335

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.327
H2 0.000 0.000 1.795
F3 0.000 1.489 -0.236
F4 1.290 -0.745 -0.236
F5 -1.290 -0.745 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46721.59241.59241.5924
H21.46722.51852.51852.5185
F31.59242.51852.57952.5795
F41.59242.51852.57952.5795
F51.59242.51852.57952.5795

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.734 H2 Si1 F4 110.734
H2 Si1 F5 110.734 F3 Si1 F4 108.180
F3 Si1 F5 108.180 F4 Si1 F5 108.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability