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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-588.952667
Energy at 298.15K 
HF Energy-588.150165
Nuclear repulsion energy186.496684
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 CCSD=FULL/TZVP
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 2417 2290 66.14      
2 A1 846 801 92.86      
3 A1 409 388 84.52      
4 E 987 935 285.57      
4 E 987 935 285.57      
5 E 833 789 38.96      
6 E 289 274 15.30      
5 E 833 789 38.96      
6 E 289 274 15.30      

Unscaled Zero Point Vibrational Energy (zpe) 3944.4 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3737.4 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 CCSD=FULL/TZVP
ABC
0.23307 0.23307 0.13388

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.330
H2 0.000 0.000 1.782
F3 0.000 1.486 -0.237
F4 1.287 -0.743 -0.237
F5 -1.287 -0.743 -0.237

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45191.59081.59071.5907
H21.45192.50692.50692.5069
F31.59082.50692.57442.5744
F41.59072.50692.57442.5744
F51.59072.50692.57442.5744

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.875 H2 Si1 F4 110.875
H2 Si1 F5 110.875 F3 Si1 F4 108.032
F3 Si1 F5 108.032 F4 Si1 F5 108.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability