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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-585.428164
Energy at 298.15K 
HF Energy-585.036058
Nuclear repulsion energy188.159066
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 CID/3-21G*
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 2531 2355 107.61      
2 A1 945 879 81.42      
3 A1 447 416 91.95      
4 E 1144 1064 269.29      
4 E 1144 1064 269.29      
5 E 936 871 42.55      
5 E 936 871 42.55      
6 E 328 306 16.58      
6 E 328 306 16.58      

Unscaled Zero Point Vibrational Energy (zpe) 4369.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4065.7 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 CID/3-21G*
ABC
0.23725 0.23725 0.13683

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.332
H2 0.000 0.000 1.786
F3 0.000 1.470 -0.238
F4 1.273 -0.735 -0.238
F5 -1.273 -0.735 -0.238

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45421.57681.57681.5768
H21.45422.50172.50172.5017
F31.57682.50172.54652.5465
F41.57682.50172.54652.5465
F51.57682.50172.54652.5465

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.185 H2 Si1 F4 111.185
H2 Si1 F5 111.185 F3 Si1 F4 107.705
F3 Si1 F5 107.705 F4 Si1 F5 107.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability