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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: QCISD(T)/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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-589.095185
Energy at 298.15K 
HF Energy-588.199942
Nuclear repulsion energy188.312459
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)/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 2391 2391 0.00      
2 A1 861 861 0.00      
3 A1 422 422 0.00      
4 E 1011 1011 0.00      
4 E 1011 1011 0.00      
5 E 850 850 0.00      
5 E 850 850 0.00      
6 E 304 304 0.00      
6 E 304 304 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4001.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4001.0 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)/Def2TZVPP
ABC
0.23765 0.23765 0.13622

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

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 1.775
F3 0.000 1.474 -0.232
F4 1.276 -0.737 -0.232
F5 -1.276 -0.737 -0.232

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45421.57391.57391.5739
H21.45422.49002.49002.4900
F31.57392.49002.55232.5523
F41.57392.49002.55232.5523
F51.57392.49002.55232.5523

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.569 H2 Si1 F4 110.569
H2 Si1 F5 110.569 F3 Si1 F4 108.351
F3 Si1 F5 108.351 F4 Si1 F5 108.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability