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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-580.435796
Energy at 298.15K 
HF Energy-580.357901
Nuclear repulsion energy184.226230
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/STO-3G
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 2739 2388 38.17 49.97 0.31 0.47
2 A1 818 713 24.93 5.19 0.00 0.00
3 A1 386 336 55.66 1.50 0.74 0.85
4 E 1065 929 179.21 1.63 0.75 0.86
4 E 1065 929 179.21 1.63 0.75 0.86
5 E 914 797 28.78 10.22 0.75 0.86
5 E 914 797 28.78 10.22 0.75 0.86
6 E 293 255 11.31 1.38 0.75 0.86
6 E 293 255 11.31 1.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4243.5 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3699.9 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 MP2/STO-3G
ABC
0.22736 0.22736 0.13085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.341
H2 0.000 0.000 1.779
F3 0.000 1.503 -0.243
F4 1.302 -0.752 -0.243
F5 -1.302 -0.752 -0.243

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.43741.61291.61291.6129
H21.43742.51922.51922.5192
F31.61292.51922.60402.6040
F41.61292.51922.60402.6040
F51.61292.51922.60402.6040

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.228 H2 Si1 F4 111.228
H2 Si1 F5 111.228 F3 Si1 F4 107.659
F3 Si1 F5 107.659 F4 Si1 F5 107.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability