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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-489.194043
Energy at 298.15K 
HF Energy-489.194043
Nuclear repulsion energy120.095112
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 HF/6-311+G(3df,2p)
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 2405 2185 64.06 183.08 0.06 0.12
2 A1 1061 964 143.69 4.60 0.75 0.86
3 A1 914 831 93.44 3.44 0.12 0.22
4 A1 345 313 22.17 0.27 0.74 0.85
5 A2 793 720 0.00 5.79 0.75 0.86
6 B1 2402 2182 168.44 27.49 0.75 0.86
7 B1 765 695 165.34 2.02 0.75 0.86
8 B2 1039 944 340.63 0.23 0.75 0.86
9 B2 962 874 9.83 3.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5342.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4854.4 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 HF/6-311+G(3df,2p)
ABC
0.83177 0.26388 0.21582

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.443
F2 0.000 1.266 -0.482
F3 0.000 -1.266 -0.482
H4 1.224 0.000 1.238
H5 -1.224 0.000 1.238

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.56781.56781.45971.4597
F21.56782.53122.46172.4617
F31.56782.53122.46172.4617
H41.45972.46172.46172.4484
H51.45972.46172.46172.4484

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.655 F2 Si1 H4 108.749
F2 Si1 H5 108.749 F3 Si1 H4 108.749
F3 Si1 H5 108.749 H4 Si1 H5 114.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.233      
2 F -0.511      
3 F -0.511      
4 H -0.106      
5 H -0.106      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.606 1.606
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.839 0.000 0.000
y 0.000 -26.329 0.000
z 0.000 0.000 -23.149
Traceless
 xyz
x 1.900 0.000 0.000
y 0.000 -3.335 0.000
z 0.000 0.000 1.435
Polar
3z2-r22.870
x2-y23.490
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.497 0.000 0.000
y 0.000 3.164 0.000
z 0.000 0.000 3.210


<r2> (average value of r2) Å2
<r2> 56.886
(<r2>)1/2 7.542