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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-588.641970
Energy at 298.15K 
HF Energy-588.017185
Nuclear repulsion energy186.600345
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=FULL/6-31G*
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 2431 2309 89.27      
2 A1 876 832 81.38      
3 A1 427 406 78.60      
4 E 1049 996 268.00      
4 E 1049 996 268.00      
5 E 874 831 27.59      
5 E 874 831 27.59      
6 E 306 291 14.23      
6 E 306 291 14.23      

Unscaled Zero Point Vibrational Energy (zpe) 4096.1 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3890.5 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 CCSD=FULL/6-31G*
ABC
0.23335 0.23335 0.13404

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.328
H2 0.000 0.000 1.792
F3 0.000 1.485 -0.236
F4 1.286 -0.743 -0.236
F5 -1.286 -0.743 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46461.58901.58901.5890
H21.46462.51452.51452.5145
F31.58902.51452.57292.5729
F41.58902.51452.57292.5729
F51.58902.51452.57292.5729

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.797 H2 Si1 F4 110.797
H2 Si1 F5 110.797 F3 Si1 F4 108.114
F3 Si1 F5 108.114 F4 Si1 F5 108.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability