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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: M06-2X/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-490.265152
Energy at 298.15K 
HF Energy-490.265152
Nuclear repulsion energy113.077248
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 M06-2X/6-31G
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 2286 2286 60.39 178.48 0.11 0.20
2 A1 938 938 158.99 27.46 0.66 0.79
3 A1 811 811 33.68 7.18 0.22 0.36
4 A1 274 274 27.14 1.59 0.75 0.86
5 A2 691 691 0.00 24.52 0.75 0.86
6 B1 2313 2313 136.91 52.04 0.75 0.86
7 B1 677 677 139.37 10.11 0.75 0.86
8 B2 966 966 264.61 5.01 0.75 0.86
9 B2 865 865 0.02 12.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4910.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4910.0 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 M06-2X/6-31G
ABC
0.73071 0.23483 0.19050

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.485
F2 0.000 1.344 -0.519
F3 0.000 -1.344 -0.519
H4 1.256 0.000 1.271
H5 -1.256 0.000 1.271

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.67751.67751.48171.4817
F21.67752.68742.56662.5666
F31.67752.68742.56662.5666
H41.48172.56662.56662.5125
H51.48172.56662.56662.5125

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.452 F2 Si1 H4 108.507
F2 Si1 H5 108.507 F3 Si1 H4 108.507
F3 Si1 H5 108.507 H4 Si1 H5 115.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.237      
2 F -0.488      
3 F -0.488      
4 H -0.131      
5 H -0.131      


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 2.956 2.956
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.677 0.000 0.000
y 0.000 -28.970 0.000
z 0.000 0.000 -23.139
Traceless
 xyz
x 3.378 0.000 0.000
y 0.000 -6.062 0.000
z 0.000 0.000 2.684
Polar
3z2-r25.368
x2-y26.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.006 0.000 0.000
y 0.000 2.628 0.000
z 0.000 0.000 2.721


<r2> (average value of r2) Å2
<r2> 62.601
(<r2>)1/2 7.912