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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-588.862411
Energy at 298.15K 
HF Energy-588.045209
Nuclear repulsion energy188.203809
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)/6-31G(2df,p)
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 2393 2393 0.00      
2 A1 862 862 0.00      
3 A1 427 427 0.00      
4 E 1025 1025 0.00      
4 E 1025 1025 0.00      
5 E 851 851 0.00      
5 E 851 851 0.00      
6 E 310 310 0.00      
6 E 310 310 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4026.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4026.4 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)/6-31G(2df,p)
ABC
0.23738 0.23738 0.13610

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

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 1.778
F3 0.000 1.474 -0.232
F4 1.277 -0.737 -0.232
F5 -1.277 -0.737 -0.232

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45681.57481.57481.5748
H21.45682.49312.49312.4931
F31.57482.49312.55342.5534
F41.57482.49312.55342.5534
F51.57482.49312.55342.5534

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.589 H2 Si1 F4 110.589
H2 Si1 F5 110.589 F3 Si1 F4 108.331
F3 Si1 F5 108.331 F4 Si1 F5 108.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability