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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HSEh1PBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-487.693814
Energy at 298.15K 
HF Energy-487.693814
Nuclear repulsion energy118.285824
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 HSEh1PBE/3-21G*
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 2348 2254 74.25 124.26 0.11 0.20
2 A1 1004 963 201.24 16.65 0.49 0.66
3 A1 920 883 3.14 8.01 0.57 0.73
4 A1 335 322 18.66 0.77 0.75 0.86
5 A2 774 742 0.00 14.32 0.75 0.86
6 B1 2351 2257 199.74 32.99 0.75 0.86
7 B1 748 718 155.97 5.40 0.75 0.86
8 B2 1113 1068 287.31 1.49 0.75 0.86
9 B2 955 917 13.30 9.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5273.5 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 5062.0 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 HSEh1PBE/3-21G*
ABC
0.79699 0.25781 0.20959

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.453
F2 0.000 1.281 -0.494
F3 0.000 -1.281 -0.494
H4 1.231 0.000 1.272
H5 -1.231 0.000 1.272

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59301.59301.47841.4784
F21.59302.56162.50492.5049
F31.59302.56162.50492.5049
H41.47842.50492.50492.4621
H51.47842.50492.50492.4621

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.031 F2 Si1 H4 109.224
F2 Si1 H5 109.224 F3 Si1 H4 109.224
F3 Si1 H5 109.224 H4 Si1 H5 112.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.853      
2 F -0.304      
3 F -0.304      
4 H -0.123      
5 H -0.123      


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 1.329 1.329
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.666 0.000 0.000
y 0.000 -25.464 0.000
z 0.000 0.000 -22.812
Traceless
 xyz
x 1.472 0.000 0.000
y 0.000 -2.725 0.000
z 0.000 0.000 1.254
Polar
3z2-r22.507
x2-y22.798
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.663 0.000 0.000
y 0.000 2.288 0.000
z 0.000 0.000 2.461


<r2> (average value of r2) Å2
<r2> 57.833
(<r2>)1/2 7.605