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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-589.338604
Energy at 298.15K 
HF Energy-588.215306
Nuclear repulsion energy189.226343
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)=FULL/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 2463 2378 0.00      
2 A1 870 840 0.00      
3 A1 425 411 0.00      
4 E 1020 985 0.00      
4 E 1020 985 0.00      
5 E 862 832 0.00      
5 E 862 832 0.00      
6 E 307 296 0.00      
6 E 307 296 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4067.4 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 3927.5 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)=FULL/cc-pVQZ
ABC
0.23996 0.23996 0.13764

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.321
H2 0.000 0.000 1.765
F3 0.000 1.466 -0.232
F4 1.270 -0.733 -0.232
F5 -1.270 -0.733 -0.232

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.44371.56671.56671.5667
H21.44372.47692.47692.4769
F31.56672.47692.53902.5390
F41.56672.47692.53902.5390
F51.56672.47692.53902.5390

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.661 H2 Si1 F4 110.661
H2 Si1 F5 110.661 F3 Si1 F4 108.255
F3 Si1 F5 108.255 F4 Si1 F5 108.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability