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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-489.679292
Energy at 298.15K 
HF Energy-489.116975
Nuclear repulsion energy115.522073
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 QCISD(T)=FULL/aug-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 2320 2250        
2 A1 974 945        
3 A1 830 805        
4 A1 295 286        
5 A2 729 707        
6 B1 2340 2270        
7 B1 705 684        
8 B2 949 921        
9 B2 877 851        

Unscaled Zero Point Vibrational Energy (zpe) 5008.9 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 4859.2 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
0.76629 0.24460 0.19919

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.470
F2 0.000 1.316 -0.505
F3 0.000 -1.316 -0.505
H4 1.249 0.000 1.256
H5 -1.249 0.000 1.256

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63741.63741.47561.4756
F21.63742.63142.52802.5280
F31.63742.63142.52802.5280
H41.47562.52802.52802.4975
H51.47562.52802.52802.4975

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.943 F2 Si1 H4 108.488
F2 Si1 H5 108.488 F3 Si1 H4 108.488
F3 Si1 H5 108.488 H4 Si1 H5 115.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability