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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-588.810609
Energy at 298.15K 
HF Energy-588.110440
Nuclear repulsion energy186.725417
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 MP2/6-311G*
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 2438 2317 75.14 80.73 0.17 0.29
2 A1 853 811 92.11 4.01 0.00 0.00
3 A1 422 401 85.27 1.05 0.72 0.84
4 E 1018 967 310.27 0.84 0.75 0.86
4 E 1018 967 310.27 0.84 0.75 0.86
5 E 877 834 15.45 11.86 0.75 0.86
5 E 877 834 15.45 11.86 0.75 0.86
6 E 308 292 15.66 0.89 0.75 0.86
6 E 308 292 15.66 0.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4059.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3857.3 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 MP2/6-311G*
ABC
0.23365 0.23365 0.13410

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.328
H2 0.000 0.000 1.781
F3 0.000 1.485 -0.236
F4 1.286 -0.743 -0.236
F5 -1.286 -0.743 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45321.58841.58841.5884
H21.45322.50442.50442.5044
F31.58842.50442.57232.5723
F41.58842.50442.57232.5723
F51.58842.50442.57232.5723

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.771 H2 Si1 F4 110.771
H2 Si1 F5 110.771 F3 Si1 F4 108.141
F3 Si1 F5 108.141 F4 Si1 F5 108.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability