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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-489.593317
Energy at 298.15K 
HF Energy-489.088965
Nuclear repulsion energy115.559556
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=FULL/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 2338 2338 52.66      
2 A1 982 982 155.80      
3 A1 857 857 53.80      
4 A1 308 308 22.37      
5 A2 742 742 0.00      
6 B1 2354 2354 139.91      
7 B1 713 713 153.15      
8 B2 1004 1004 317.53      
9 B2 903 903 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 5099.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5099.9 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=FULL/cc-pVDZ
ABC
0.77912 0.24270 0.19864

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.464
F2 0.000 1.321 -0.500
F3 0.000 -1.321 -0.500
H4 1.243 0.000 1.256
H5 -1.243 0.000 1.256

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63561.63561.47421.4742
F21.63562.64282.52512.5251
F31.63562.64282.52512.5251
H41.47422.52512.52512.4861
H51.47422.52512.52512.4861

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.783 F2 Si1 H4 108.470
F2 Si1 H5 108.470 F3 Si1 H4 108.470
F3 Si1 H5 108.470 H4 Si1 H5 114.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability