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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-489.679455
Energy at 298.15K 
HF Energy-489.155994
Nuclear repulsion energy118.149807
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/6-311G**
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 2373 2373 62.10      
2 A1 1019 1019 180.26      
3 A1 881 881 75.60      
4 A1 329 329 23.30      
5 A2 774 774 0.00      
6 B1 2381 2381 160.59      
7 B1 744 744 178.59      
8 B2 1034 1034 385.82      
9 B2 931 931 4.81      

Unscaled Zero Point Vibrational Energy (zpe) 5233.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5233.2 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/6-311G**
ABC
0.81024 0.25450 0.20820

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.452
F2 0.000 1.290 -0.490
F3 0.000 -1.290 -0.490
H4 1.228 0.000 1.246
H5 -1.228 0.000 1.246

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59661.59661.46211.4621
F21.59662.57942.48632.4863
F31.59662.57942.48632.4863
H41.46212.48632.48632.4553
H51.46212.48632.48632.4553

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.754 F2 Si1 H4 108.675
F2 Si1 H5 108.675 F3 Si1 H4 108.675
F3 Si1 H5 108.675 H4 Si1 H5 114.205
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability