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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP2=FULL/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-589.581161
Energy at 298.15K 
HF Energy-588.191498
Nuclear repulsion energy188.287315
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/aug-cc-pCVTZ
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 2437 2437 62.45 96.24 0.09 0.16
2 A1 850 850 79.26 7.81 0.00 0.00
3 A1 418 418 67.82 0.52 0.51 0.67
4 E 997 997 265.45 0.49 0.75 0.86
4 E 997 997 265.45 0.49 0.75 0.86
5 E 863 863 17.39 3.68 0.75 0.86
5 E 863 863 17.39 3.68 0.75 0.86
6 E 300 300 12.28 0.36 0.75 0.86
6 E 300 300 12.28 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4011.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4011.3 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/aug-cc-pCVTZ
ABC
0.23759 0.23759 0.13621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.322
H2 0.000 0.000 1.769
F3 0.000 1.474 -0.233
F4 1.276 -0.737 -0.233
F5 -1.276 -0.737 -0.233

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.44721.57461.57461.5746
H21.44722.48582.48582.4858
F31.57462.48582.55232.5523
F41.57462.48582.55232.5523
F51.57462.48582.55232.5523

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.632 H2 Si1 F4 110.632
H2 Si1 F5 110.632 F3 Si1 F4 108.286
F3 Si1 F5 108.286 F4 Si1 F5 108.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability