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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-589.107058
Energy at 298.15K 
HF Energy-588.182052
Nuclear repulsion energy187.249469
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(T)/aug-cc-pVTZ
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 2388 2308 0.00      
2 A1 846 818 0.00      
3 A1 414 400 0.00      
4 E 990 957 0.00      
4 E 990 957 0.00      
5 E 848 820 0.00      
5 E 848 820 0.00      
6 E 296 286 0.00      
6 E 296 286 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3956.6 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3825.2 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(T)/aug-cc-pVTZ
ABC
0.23497 0.23497 0.13491

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.326
H2 0.000 0.000 1.784
F3 0.000 1.481 -0.235
F4 1.282 -0.740 -0.235
F5 -1.282 -0.740 -0.235

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45811.58351.58351.5835
H21.45812.50422.50422.5042
F31.58352.50422.56462.5646
F41.58352.50422.56462.5646
F51.58352.50422.56462.5646

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.765 H2 Si1 F4 110.765
H2 Si1 F5 110.765 F3 Si1 F4 108.147
F3 Si1 F5 108.147 F4 Si1 F5 108.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability