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 SiH2F2 (difluorosilane)

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

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-pVDZ
 hartrees
Energy at 0K-489.589517
Energy at 298.15K 
HF Energy-489.088754
Nuclear repulsion energy115.306288
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-pVDZ
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 2311 2262        
2 A1 974 954        
3 A1 847 829        
4 A1 305 298        
5 A2 738 723        
6 B1 2328 2279        
7 B1 708 693        
8 B2 998 977        
9 B2 896 877        

Unscaled Zero Point Vibrational Energy (zpe) 5052.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4945.0 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-pVDZ
ABC
0.77817 0.24123 0.19763

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.464
F2 0.000 1.326 -0.500
F3 0.000 -1.326 -0.500
H4 1.245 0.000 1.258
H5 -1.245 0.000 1.258

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63911.63911.47661.4766
F21.63912.65102.52952.5295
F31.63912.65102.52952.5295
H41.47662.52952.52952.4897
H51.47662.52952.52952.4897

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.938 F2 Si1 H4 108.444
F2 Si1 H5 108.444 F3 Si1 H4 108.444
F3 Si1 H5 108.444 H4 Si1 H5 114.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability