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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-588.642790
Energy at 298.15K 
HF Energy-588.018551
Nuclear repulsion energy186.351081
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=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 2491 2328 98.82 72.08 0.17 0.29
2 A1 870 813 76.81 4.95 0.00 0.00
3 A1 424 396 75.75 0.84 0.71 0.83
4 E 1050 981 280.67 0.57 0.75 0.86
4 E 1050 981 280.67 0.57 0.75 0.86
5 E 891 833 23.98 9.32 0.75 0.86
5 E 891 833 23.98 9.32 0.75 0.86
6 E 304 284 13.73 0.60 0.75 0.86
6 E 304 284 13.73 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4137.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3865.8 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=FULL/6-31G**
ABC
0.23271 0.23271 0.13335

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.776
F3 0.000 1.489 -0.235
F4 1.290 -0.745 -0.235
F5 -1.290 -0.745 -0.235

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45031.59151.59151.5915
H21.45032.50282.50282.5028
F31.59152.50282.57962.5796
F41.59152.50282.57962.5796
F51.59152.50282.57962.5796

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.643 H2 Si1 F4 110.643
H2 Si1 F5 110.643 F3 Si1 F4 108.274
F3 Si1 F5 108.274 F4 Si1 F5 108.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability