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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)/daug-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)/daug-cc-pVDZ
 hartrees
Energy at 0K-588.805243
Energy at 298.15K 
HF Energy-588.059924
Nuclear repulsion energy183.202316
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)/daug-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 2373 2373 0.00      
2 A1 811 811 0.00      
3 A1 390 390 0.00      
4 E 948 948 0.00      
4 E 948 948 0.00      
5 E 821 821 0.00      
5 E 821 821 0.00      
6 E 275 275 0.00      
6 E 275 275 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3830.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3830.0 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 CCSD(T)/daug-cc-pVDZ
ABC
0.22487 0.22487 0.12934

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.339
H2 0.000 0.000 1.805
F3 0.000 1.512 -0.243
F4 1.310 -0.756 -0.243
F5 -1.310 -0.756 -0.243

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46601.62051.62051.6205
H21.46602.54612.54612.5461
F31.62052.54612.61922.6192
F41.62052.54612.61922.6192
F51.62052.54612.61922.6192

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.061 H2 Si1 F4 111.061
H2 Si1 F5 111.061 F3 Si1 F4 107.835
F3 Si1 F5 107.835 F4 Si1 F5 107.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability