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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-588.800489
Energy at 298.15K 
HF Energy-588.058129
Nuclear repulsion energy183.071307
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)/aug-cc-pVDZ
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 2371 2283 0.00      
2 A1 810 779 0.00      
3 A1 391 376 0.00      
4 E 948 913 0.00      
4 E 948 913 0.00      
5 E 823 792 0.00      
5 E 823 792 0.00      
6 E 276 266 0.00      
6 E 276 266 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3833.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3689.9 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)/aug-cc-pVDZ
ABC
0.22455 0.22455 0.12920

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.340
H2 0.000 0.000 1.807
F3 0.000 1.513 -0.243
F4 1.310 -0.757 -0.243
F5 -1.310 -0.757 -0.243

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46691.62181.62181.6218
H21.46692.54852.54852.5485
F31.62182.54852.62062.6206
F41.62182.54852.62062.6206
F51.62182.54852.62062.6206

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.100 H2 Si1 F4 111.100
H2 Si1 F5 111.100 F3 Si1 F4 107.794
F3 Si1 F5 107.794 F4 Si1 F5 107.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability