return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiHF3 (trifluorosilane)

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

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-pVQZ
 hartrees
Energy at 0K-589.324484
Energy at 298.15K 
HF Energy-588.216004
Nuclear repulsion energy188.880447
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-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2486 2378 61.57 92.25 0.09 0.16
2 A1 861 824 78.43 7.71 0.00 0.01
3 A1 417 399 69.89 0.46 0.51 0.68
4 E 1004 960 259.99 0.53 0.75 0.86
4 E 1004 960 259.99 0.53 0.75 0.86
5 E 857 820 25.57 3.39 0.75 0.86
5 E 857 820 25.57 3.39 0.75 0.86
6 E 299 286 12.50 0.33 0.75 0.86
6 E 299 286 12.50 0.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4042.6 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 3866.3 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-pVQZ
ABC
0.23908 0.23908 0.13704

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.321
H2 0.000 0.000 1.760
F3 0.000 1.469 -0.232
F4 1.272 -0.735 -0.232
F5 -1.272 -0.735 -0.232

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.43871.56981.56981.5698
H21.43872.47512.47512.4751
F31.56982.47512.54452.5445
F41.56982.47512.54452.5445
F51.56982.47512.54452.5445

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.635 H2 Si1 F4 110.635
H2 Si1 F5 110.635 F3 Si1 F4 108.283
F3 Si1 F5 108.283 F4 Si1 F5 108.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability