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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-589.064751
Energy at 298.15K 
HF Energy-588.200493
Nuclear repulsion energy188.968822
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 CCD/Def2TZVPP
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 2406 2406 69.11      
2 A1 877 877 86.49      
3 A1 429 429 76.61      
4 E 1026 1026 270.11      
4 E 1026 1026 270.11      
5 E 863 863 27.61      
5 E 863 863 27.61      
6 E 309 309 13.21      
6 E 309 309 13.21      

Unscaled Zero Point Vibrational Energy (zpe) 4054.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4054.5 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 CCD/Def2TZVPP
ABC
0.23933 0.23933 0.13723

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.320
H2 0.000 0.000 1.772
F3 0.000 1.468 -0.232
F4 1.271 -0.734 -0.232
F5 -1.271 -0.734 -0.232

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45241.56831.56831.5683
H21.45242.48422.48422.4842
F31.56832.48422.54282.5428
F41.56832.48422.54282.5428
F51.56832.48422.54282.5428

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.592 H2 Si1 F4 110.592
H2 Si1 F5 110.592 F3 Si1 F4 108.327
F3 Si1 F5 108.327 F4 Si1 F5 108.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability