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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-585.284931
Energy at 298.15K 
HF Energy-584.874819
Nuclear repulsion energy183.607350
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 QCISD/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 2405 2331 104.20      
2 A1 875 848 60.87      
3 A1 414 401 101.43      
4 E 1074 1041 215.93      
4 E 1074 1041 215.93      
5 E 900 872 49.15      
5 E 900 872 49.15      
6 E 307 298 19.16      
6 E 307 298 19.16      

Unscaled Zero Point Vibrational Energy (zpe) 4128.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4000.9 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 QCISD/3-21G
ABC
0.22584 0.22584 0.13139

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.357
H2 0.000 0.000 1.824
F3 0.000 1.500 -0.253
F4 1.299 -0.750 -0.253
F5 -1.299 -0.750 -0.253

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46661.61971.61971.6197
H21.46662.56212.56212.5621
F31.61972.56212.59872.5987
F41.61972.56212.59872.5987
F51.61972.56212.59872.5987

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 112.132 H2 Si1 F4 112.132
H2 Si1 F5 112.132 F3 Si1 F4 106.684
F3 Si1 F5 106.684 F4 Si1 F5 106.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability