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All results from a given calculation for SiF3 (Silicon trifluoride radical)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-584.604498
Energy at 298.15K-584.605535
HF Energy-584.242366
Nuclear repulsion energy172.646427
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 CISD/3-21G
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 870 819 54.32      
2 A1 402 379 93.26      
3 E 1029 968 106.99      
3 E 1029 968 106.99      
4 E 293 276 18.85      
4 E 293 276 18.85      

Unscaled Zero Point Vibrational Energy (zpe) 1957.9 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1843.0 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 CISD/3-21G
ABC
0.23606 0.23606 0.13100

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.404
F2 0.000 1.503 -0.210
F3 1.301 -0.751 -0.210
F4 -1.301 -0.751 -0.210

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62311.62311.6231
F21.62312.60262.6026
F31.62312.60262.6026
F41.62312.60262.6026

picture of Silicon trifluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.594 F2 Si1 F4 106.594
F3 Si1 F4 106.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability