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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: QCISD/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/cc-pVDZ
 hartrees
Energy at 0K-489.583405
Energy at 298.15K 
HF Energy-489.088839
Nuclear repulsion energy115.396040
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/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 2323 2228 53.27      
2 A1 978 939 152.95      
3 A1 850 816 53.64      
4 A1 306 294 21.89      
5 A2 740 710 0.00      
6 B1 2338 2244 140.49      
7 B1 710 682 150.58      
8 B2 1000 959 314.00      
9 B2 898 862 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 5071.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4865.7 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/cc-pVDZ
ABC
0.77745 0.24192 0.19802

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.324 -0.501
F3 0.000 -1.324 -0.501
H4 1.244 0.000 1.257
H5 -1.244 0.000 1.257

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63811.63811.47491.4749
F21.63812.64722.52762.5276
F31.63812.64722.52762.5276
H41.47492.52762.52762.4876
H51.47492.52762.52762.4876

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.804 F2 Si1 H4 108.461
F2 Si1 H5 108.461 F3 Si1 H4 108.461
F3 Si1 H5 108.461 H4 Si1 H5 114.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability