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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-490.519300
Energy at 298.15K 
HF Energy-490.519300
Nuclear repulsion energy117.200146
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 wB97X-D/TZVP
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 2180 54.14 181.06 0.11 0.19
2 A1 973 929 136.77 12.58 0.70 0.82
3 A1 854 816 82.44 4.89 0.19 0.32
4 A1 304 290 20.22 1.09 0.73 0.85
5 A2 717 685 0.00 17.79 0.75 0.86
6 B1 2295 2191 145.55 40.93 0.75 0.86
7 B1 704 672 143.31 5.44 0.75 0.86
8 B2 963 920 343.58 1.31 0.75 0.86
9 B2 890 850 0.05 10.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4991.2 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 4766.5 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 wB97X-D/TZVP
ABC
0.79651 0.25049 0.20505

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.300 -0.494
F3 0.000 -1.300 -0.494
H4 1.245 0.000 1.247
H5 -1.245 0.000 1.247

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60981.60981.47471.4747
F21.60982.59922.50352.5035
F31.60982.59922.50352.5035
H41.47472.50352.50352.4903
H51.47472.50352.50352.4903

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.667 F2 Si1 H4 108.434
F2 Si1 H5 108.434 F3 Si1 H4 108.434
F3 Si1 H5 108.434 H4 Si1 H5 115.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.872      
2 F -0.329      
3 F -0.329      
4 H -0.107      
5 H -0.107      


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 1.843 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.784 0.000 0.000
y 0.000 -26.801 0.000
z 0.000 0.000 -23.058
Traceless
 xyz
x 2.146 0.000 0.000
y 0.000 -3.880 0.000
z 0.000 0.000 1.734
Polar
3z2-r23.469
x2-y24.017
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.460 0.000 0.000
y 0.000 2.992 0.000
z 0.000 0.000 3.163


<r2> (average value of r2) Å2
<r2> 59.034
(<r2>)1/2 7.683