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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD(T)=FULL/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-490.031602
Energy at 298.15K 
HF Energy-489.211458
Nuclear repulsion energy119.105211
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/aug-cc-pV(T+d)Z
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 2316 2316        
2 A1 998 998        
3 A1 877 877        
4 A1 322 322        
5 A2 756 756        
6 B1 2322 2322        
7 B1 717 717        
8 B2 990 990        
9 B2 911 911        

Unscaled Zero Point Vibrational Energy (zpe) 5104.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5104.5 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/aug-cc-pV(T+d)Z
ABC
0.82234 0.25881 0.21192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.447
F2 0.000 1.278 -0.485
F3 0.000 -1.278 -0.485
H4 1.229 0.000 1.239
H5 -1.229 0.000 1.239

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.58211.58211.46241.4624
F21.58212.55672.47372.4737
F31.58212.55672.47372.4737
H41.46242.47372.47372.4579
H51.46242.47372.47372.4579

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.806 F2 Si1 H4 108.622
F2 Si1 H5 108.622 F3 Si1 H4 108.622
F3 Si1 H5 108.622 H4 Si1 H5 114.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability