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)/daug-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)/daug-cc-pVDZ
 hartrees
Energy at 0K-489.666358
Energy at 298.15K 
HF Energy-489.117905
Nuclear repulsion energy115.485863
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)/daug-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 2293 2293        
2 A1 963 963        
3 A1 825 825        
4 A1 292 292        
5 A2 722 722        
6 B1 2312 2312        
7 B1 699 699        
8 B2 941 941        
9 B2 874 874        

Unscaled Zero Point Vibrational Energy (zpe) 4960.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4960.9 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)/daug-cc-pVDZ
ABC
0.77017 0.24370 0.19892

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.468
F2 0.000 1.318 -0.503
F3 0.000 -1.318 -0.503
H4 1.252 0.000 1.255
H5 -1.252 0.000 1.255

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63701.63701.47871.4787
F21.63702.63622.52892.5289
F31.63702.63622.52892.5289
H41.47872.52892.52892.5031
H51.47872.52892.52892.5031

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.258 F2 Si1 H4 108.409
F2 Si1 H5 108.409 F3 Si1 H4 108.409
F3 Si1 H5 108.409 H4 Si1 H5 115.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability