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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-588.622462
Energy at 298.15K 
HF Energy-588.018368
Nuclear repulsion energy186.162490
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 MP2/6-31G**
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 2477 2320 99.66 72.36 0.17 0.29
2 A1 864 809 76.80 4.94 0.00 0.00
3 A1 424 397 75.84 0.84 0.71 0.83
4 E 1042 976 284.23 0.63 0.75 0.86
4 E 1042 976 284.23 0.63 0.75 0.86
5 E 891 834 20.83 9.28 0.75 0.86
5 E 891 834 20.83 9.28 0.75 0.86
6 E 303 284 13.75 0.61 0.75 0.86
6 E 303 284 13.75 0.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4118.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3856.8 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 MP2/6-31G**
ABC
0.23224 0.23224 0.13304

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 1.778
F3 0.000 1.491 -0.235
F4 1.291 -0.746 -0.235
F5 -1.291 -0.746 -0.235

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45201.59301.59301.5930
H21.45202.50492.50492.5049
F31.59302.50492.58262.5826
F41.59302.50492.58262.5826
F51.59302.50492.58262.5826

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.612 H2 Si1 F4 110.612
H2 Si1 F5 110.612 F3 Si1 F4 108.307
F3 Si1 F5 108.307 F4 Si1 F5 108.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability