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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-390.818288
Energy at 298.15K 
HF Energy-390.232350
Nuclear repulsion energy63.236096
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(T)=FULL/Def2TZVPP
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 2291 2291 0.00      
2 A1 1010 1010 0.00      
3 A1 894 894 0.00      
4 E 2296 2296 0.00      
5 E 2296 2296 0.00      
6 E 985 985 0.00      
7 E 984 984 0.00      
8 E 739 739 0.00      
9 E 739 739 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6117.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6117.2 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(T)=FULL/Def2TZVPP
ABC
2.86079 0.47719 0.47719

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.499
F2 0.000 0.000 -1.098
H3 0.000 1.396 0.965
H4 -1.209 -0.698 0.965
H5 1.209 -0.698 0.965

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59741.47161.47161.4716
F21.59742.49082.49082.4908
H31.47162.49082.41802.4180
H41.47162.49082.41802.4180
H51.47162.49082.41802.4180

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.438 F2 Si1 H4 108.438
F2 Si1 H5 108.438 H3 Si1 H4 110.485
H3 Si1 H5 110.485 H4 Si1 H5 110.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability