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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-483.886320
Energy at 298.15K 
HF Energy-483.886320
Nuclear repulsion energy115.762245
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/STO-3G
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 2612 2306 33.50 64.94 0.14 0.24
2 A1 1110 981 116.83 18.11 0.72 0.84
3 A1 847 748 11.10 4.49 0.17 0.29
4 A1 301 266 11.91 1.47 0.75 0.86
5 A2 797 703 0.00 12.09 0.75 0.86
6 B1 2646 2336 57.16 40.09 0.75 0.86
7 B1 693 612 103.63 3.78 0.75 0.86
8 B2 1055 932 224.91 2.74 0.75 0.86
9 B2 908 802 3.63 6.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5484.2 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 4843.1 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/STO-3G
ABC
0.76382 0.24684 0.19916

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.469
F2 0.000 1.312 -0.509
F3 0.000 -1.312 -0.509
H4 1.191 0.000 1.300
H5 -1.191 0.000 1.300

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63661.63661.45221.4522
F21.63662.62462.53222.5322
F31.63662.62462.53222.5322
H41.45222.53222.53222.3821
H51.45222.53222.53222.3821

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.611 F2 Si1 H4 109.989
F2 Si1 H5 109.989 F3 Si1 H4 109.989
F3 Si1 H5 109.989 H4 Si1 H5 110.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.768      
2 F -0.249      
3 F -0.249      
4 H -0.135      
5 H -0.135      


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 0.860 0.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.352 0.000 0.000
y 0.000 -22.610 0.000
z 0.000 0.000 -20.846
Traceless
 xyz
x 1.376 0.000 0.000
y 0.000 -2.011 0.000
z 0.000 0.000 0.635
Polar
3z2-r21.269
x2-y22.258
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.434 0.000 0.000
y 0.000 1.657 0.000
z 0.000 0.000 1.580


<r2> (average value of r2) Å2
<r2> 58.239
(<r2>)1/2 7.631