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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-588.684534
Energy at 298.15K 
HF Energy-588.015841
Nuclear repulsion energy182.857482
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/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 2402 2275 64.78      
2 A1 833 789 77.48      
3 A1 402 381 83.75      
4 E 995 943 244.04      
4 E 995 943 244.04      
5 E 835 791 31.44      
6 E 287 272 15.59      
5 E 835 791 31.44      
6 E 287 272 15.59      

Unscaled Zero Point Vibrational Energy (zpe) 3935.3 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3727.9 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/cc-pVDZ
ABC
0.22403 0.22403 0.12841

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.335
H2 0.000 0.000 1.797
F3 0.000 1.518 -0.240
F4 1.314 -0.759 -0.240
F5 -1.314 -0.759 -0.240

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46161.62301.62301.6230
H21.46162.54002.54002.5400
F31.62302.54002.62872.6287
F41.62302.54002.62872.6287
F51.62302.54002.62872.6287

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.757 H2 Si1 F4 110.757
H2 Si1 F5 110.757 F3 Si1 F4 108.156
F3 Si1 F5 108.156 F4 Si1 F5 108.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability