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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: CCSD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-489.651129
Energy at 298.15K 
HF Energy-489.117165
Nuclear repulsion energy115.685861
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2308 2223 48.96      
2 A1 974 938 122.98      
3 A1 835 804 80.36      
4 A1 299 288 18.74      
5 A2 732 705 0.00      
6 B1 2325 2240 114.49      
7 B1 709 683 127.87      
8 B2 952 917 286.48      
9 B2 883 850 19.12      

Unscaled Zero Point Vibrational Energy (zpe) 5007.3 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4824.1 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/aug-cc-pVDZ
ABC
0.76828 0.24535 0.19984

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.468
F2 0.000 1.314 -0.504
F3 0.000 -1.314 -0.504
H4 1.250 0.000 1.257
H5 -1.250 0.000 1.257

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63441.63441.47751.4775
F21.63442.62712.52732.5273
F31.63442.62712.52732.5273
H41.47752.52732.52732.4992
H51.47752.52732.52732.4992

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.972 F2 Si1 H4 108.510
F2 Si1 H5 108.510 F3 Si1 H4 108.510
F3 Si1 H5 108.510 H4 Si1 H5 115.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability