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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-589.569530
Energy at 298.15K-589.564271
HF Energy-588.018326
Nuclear repulsion energy189.025560
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 HF/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 2558 2410 116.07 67.67 0.18 0.30
2 A1 913 860 99.26 2.89 0.00 0.00
3 A1 448 422 95.03 0.48 0.74 0.85
4 E 1083 1020 329.16 0.57 0.75 0.86
4 E 1083 1020 329.16 0.57 0.75 0.86
5 E 932 878 28.93 8.56 0.75 0.86
5 E 932 878 28.93 8.56 0.75 0.86
6 E 320 302 16.55 0.36 0.75 0.86
6 E 320 302 16.55 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4293.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4045.7 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
0.23246 0.23246 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 0.327
H2 0.000 0.000 1.787
F3 0.000 1.489 -0.236
F4 1.290 -0.745 -0.236
F5 -1.290 -0.745 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46011.59211.59211.5921
H21.46012.51202.51202.5120
F31.59212.51202.57962.5796
F41.59212.51202.57962.5796
F51.59212.51202.57962.5796

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.877 H2 Si1 F4 110.877
H2 Si1 F5 110.877 F3 Si1 F4 108.030
F3 Si1 F5 108.030 F4 Si1 F5 108.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability