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All results from a given calculation for SiHF3 (trifluorosilane)

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 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-585.250095
Energy at 298.15K 
HF Energy-584.875382
Nuclear repulsion energy184.273560
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 2472 2327 112.69      
2 A1 892 839 68.16      
3 A1 420 396 109.17      
4 E 1090 1026 236.02      
4 E 1090 1026 236.02      
5 E 919 865 51.91      
5 E 919 865 51.91      
6 E 310 292 20.40      
6 E 310 292 20.40      

Unscaled Zero Point Vibrational Energy (zpe) 4211.4 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 3964.2 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
0.22748 0.22748 0.13225

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 0.355
H2 0.000 0.000 1.813
F3 0.000 1.495 -0.251
F4 1.295 -0.748 -0.251
F5 -1.295 -0.748 -0.251

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45801.61391.61391.6139
H21.45802.54952.54952.5495
F31.61392.54952.59022.5902
F41.61392.54952.59022.5902
F51.61392.54952.59022.5902

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 112.085 H2 Si1 F4 112.085
H2 Si1 F5 112.085 F3 Si1 F4 106.735
F3 Si1 F5 106.735 F4 Si1 F5 106.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability