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All results from a given calculation for SiHF3 (trifluorosilane)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-588.652650
Energy at 298.15K 
HF Energy-588.031260
Nuclear repulsion energy184.949711
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 MP2/6-31+G**
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 2476 2329 78.05 95.52 0.11 0.20
2 A1 830 781 88.15 6.68 0.00 0.00
3 A1 413 389 77.13 0.85 0.66 0.80
4 E 980 922 315.60 0.49 0.75 0.86
4 E 980 922 315.60 0.49 0.75 0.86
5 E 859 808 14.96 7.98 0.75 0.86
5 E 859 808 14.96 7.98 0.75 0.86
6 E 295 277 15.25 0.68 0.75 0.86
6 E 295 277 15.25 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3994.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3757.0 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 MP2/6-31+G**
ABC
0.22920 0.22920 0.13127

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.329
H2 0.000 0.000 1.779
F3 0.000 1.501 -0.237
F4 1.300 -0.751 -0.237
F5 -1.300 -0.751 -0.237

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.44961.60421.60421.6042
H21.44962.51302.51302.5130
F31.60422.51302.59992.5999
F41.60422.51302.59992.5999
F51.60422.51302.59992.5999

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.656 H2 Si1 F4 110.656
H2 Si1 F5 110.656 F3 Si1 F4 108.261
F3 Si1 F5 108.261 F4 Si1 F5 108.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability