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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD(T)=FULL/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(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-490.062973
Energy at 298.15K 
HF Energy-489.193357
Nuclear repulsion energy118.591671
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)=FULL/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 2318 2318        
2 A1 996 996        
3 A1 861 861        
4 A1 320 320        
5 A2 741 741        
6 B1 2329 2329        
7 B1 716 716        
8 B2 981 981        
9 B2 907 907        

Unscaled Zero Point Vibrational Energy (zpe) 5083.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5083.7 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)=FULL/6-311+G(3df,2p)
ABC
0.81984 0.25581 0.20981

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.286 -0.486
F3 0.000 -1.286 -0.486
H4 1.231 0.000 1.240
H5 -1.231 0.000 1.240

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58921.58921.46451.4645
F21.58922.57212.47992.4799
F31.58922.57212.47992.4799
H41.46452.47992.47992.4630
H51.46452.47992.47992.4630

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.045 F2 Si1 H4 108.538
F2 Si1 H5 108.538 F3 Si1 H4 108.538
F3 Si1 H5 108.538 H4 Si1 H5 114.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability