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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-487.872121
Energy at 298.15K 
HF Energy-487.872121
Nuclear repulsion energy117.273183
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 B97D3/3-21G*
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 2283 2283 80.36 128.05 0.11 0.20
2 A1 979 979 177.85 18.65 0.53 0.69
3 A1 879 879 11.77 6.98 0.39 0.56
4 A1 329 329 16.13 0.87 0.75 0.86
5 A2 765 765 0.00 14.58 0.75 0.86
6 B1 2287 2287 217.85 35.03 0.75 0.86
7 B1 734 734 140.30 5.66 0.75 0.86
8 B2 1078 1078 276.74 2.40 0.75 0.86
9 B2 923 923 2.40 8.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5128.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5128.4 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 B97D3/3-21G*
ABC
0.78733 0.25274 0.20567

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.294 -0.497
F3 0.000 -1.294 -0.497
H4 1.235 0.000 1.282
H5 -1.235 0.000 1.282

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60721.60721.48551.4855
F21.60722.58812.52282.5228
F31.60722.58812.52282.5228
H41.48552.52282.52282.4692
H51.48552.52282.52282.4692

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.248 F2 Si1 H4 109.257
F2 Si1 H5 109.257 F3 Si1 H4 109.257
F3 Si1 H5 109.257 H4 Si1 H5 112.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.823      
2 F -0.288      
3 F -0.288      
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 1.218 1.218
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.769 0.000 0.000
y 0.000 -25.365 0.000
z 0.000 0.000 -22.884
Traceless
 xyz
x 1.355 0.000 0.000
y 0.000 -2.538 0.000
z 0.000 0.000 1.183
Polar
3z2-r22.366
x2-y22.596
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.754 0.000 0.000
y 0.000 2.420 0.000
z 0.000 0.000 2.577


<r2> (average value of r2) Å2
<r2> 58.624
(<r2>)1/2 7.657