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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: MP3=FULL/daug-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 MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-489.660018
Energy at 298.15K 
HF Energy-489.118667
Nuclear repulsion energy116.221060
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/daug-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 2346 2346 50.46      
2 A1 983 983 127.14      
3 A1 852 852 79.57      
4 A1 300 300 19.65      
5 A2 735 735 0.00      
6 B1 2364 2364 119.18      
7 B1 713 713 131.59      
8 B2 964 964 303.41      
9 B2 897 897 6.56      

Unscaled Zero Point Vibrational Energy (zpe) 5076.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5076.0 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/daug-cc-pVDZ
ABC
0.77470 0.24775 0.20174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.466
F2 0.000 1.307 -0.502
F3 0.000 -1.307 -0.502
H4 1.244 0.000 1.252
H5 -1.244 0.000 1.252

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.62671.62671.47181.4718
F21.62672.61432.51682.5168
F31.62672.61432.51682.5168
H41.47182.51682.51682.4890
H51.47182.51682.51682.4890

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.939 F2 Si1 H4 108.531
F2 Si1 H5 108.531 F3 Si1 H4 108.531
F3 Si1 H5 108.531 H4 Si1 H5 115.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability