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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-489.856185
Energy at 298.15K 
HF Energy-489.198866
Nuclear repulsion energy118.281574
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)/cc-pVTZ
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 2317 2259        
2 A1 998 972        
3 A1 874 852        
4 A1 320 312        
5 A2 744 725        
6 B1 2327 2268        
7 B1 721 703        
8 B2 993 968        
9 B2 914 891        

Unscaled Zero Point Vibrational Energy (zpe) 5104.3 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 4975.7 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 CCSD(T)/cc-pVTZ
ABC
0.81279 0.25495 0.20884

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.449
F2 0.000 1.288 -0.488
F3 0.000 -1.288 -0.488
H4 1.234 0.000 1.248
H5 -1.234 0.000 1.248

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59331.59331.46991.4699
F21.59332.57632.48912.4891
F31.59332.57632.48912.4891
H41.46992.48912.48912.4687
H51.46992.48912.48912.4687

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.897 F2 Si1 H4 108.634
F2 Si1 H5 108.634 F3 Si1 H4 108.634
F3 Si1 H5 108.634 H4 Si1 H5 114.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability