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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD(T)/daug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-589.109669
Energy at 298.15K 
HF Energy-588.183438
Nuclear repulsion energy187.420137
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-pVTZ
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 2392 2392 0.00      
2 A1 414 414 0.00      
3 E 993 993 0.00      
4 E 993 993 0.00      
4 E 849 849 0.00      
5 E 848 848 0.00      
5 E 848 848 0.00      
6 E 295 295 0.00      
6 E 295 295 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3963.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3963.7 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-pVTZ
ABC
0.23539 0.23539 0.13518

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.326
H2 0.000 0.000 1.784
F3 0.000 1.479 -0.235
F4 1.281 -0.740 -0.235
F5 -1.281 -0.740 -0.235

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45761.58211.58211.5821
H21.45762.50272.50272.5027
F31.58212.50272.56202.5620
F41.58212.50272.56202.5620
F51.58212.50272.56202.5620

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.778 H2 Si1 F4 110.778
H2 Si1 F5 110.778 F3 Si1 F4 108.134
F3 Si1 F5 108.134 F4 Si1 F5 108.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability