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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3=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 MP3=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-490.002434
Energy at 298.15K 
HF Energy-489.211824
Nuclear repulsion energy119.689932
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 MP3=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 2346 2346 55.57      
2 A1 1013 1013 134.92      
3 A1 899 899 73.61      
4 A1 329 329 19.89      
5 A2 768 768 0.00      
6 B1 2350 2350 141.18      
7 B1 730 730 140.52      
8 B2 1010 1010 313.25      
9 B2 928 928 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 5186.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5186.0 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 MP3=FULL/aug-cc-pV(T+d)Z
ABC
0.82820 0.26175 0.21418

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=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 0.445
F2 0.000 1.271 -0.483
F3 0.000 -1.271 -0.483
H4 1.225 0.000 1.237
H5 -1.225 0.000 1.237

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.57391.57391.45901.4590
F21.57392.54202.46512.4651
F31.57392.54202.46512.4651
H41.45902.46512.46512.4501
H51.45902.46512.46512.4501

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.713 F2 Si1 H4 108.683
F2 Si1 H5 108.683 F3 Si1 H4 108.683
F3 Si1 H5 108.683 H4 Si1 H5 114.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability