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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-489.831583
Energy at 298.15K 
HF Energy-489.193395
Nuclear repulsion energy118.639584
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/6-311+G(3df,2p)
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 2325 2193 55.52      
2 A1 1001 944 129.85      
3 A1 867 818 76.53      
4 A1 323 305 18.87      
5 A2 747 704 0.00      
6 B1 2334 2202 137.93      
7 B1 723 682 136.88      
8 B2 986 929 311.78      
9 B2 913 861 2.50      

Unscaled Zero Point Vibrational Energy (zpe) 5109.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4818.3 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/6-311+G(3df,2p)
ABC
0.81907 0.25626 0.21007

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.448
F2 0.000 1.285 -0.486
F3 0.000 -1.285 -0.486
H4 1.232 0.000 1.242
H5 -1.232 0.000 1.242

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58831.58831.46591.4659
F21.58832.56962.48092.4809
F31.58832.56962.48092.4809
H41.46592.48092.48092.4640
H51.46592.48092.48092.4640

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.980 F2 Si1 H4 108.577
F2 Si1 H5 108.577 F3 Si1 H4 108.577
F3 Si1 H5 108.577 H4 Si1 H5 114.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability