return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: M06-2X/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-490.423755
Energy at 298.15K 
HF Energy-490.423755
Nuclear repulsion energy116.236899
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/aug-cc-pVDZ
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 2315 2315 43.35 217.97 0.06 0.12
2 A1 967 967 114.08 5.06 0.74 0.85
3 A1 849 849 76.12 6.15 0.12 0.21
4 A1 295 295 18.37 0.48 0.72 0.84
5 A2 719 719 0.00 6.74 0.75 0.86
6 B1 2333 2333 103.98 31.60 0.75 0.86
7 B1 698 698 122.42 2.37 0.75 0.86
8 B2 952 952 281.53 0.02 0.75 0.86
9 B2 884 884 0.53 4.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5005.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5005.0 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/aug-cc-pVDZ
ABC
0.77041 0.24860 0.20213

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.468
F2 0.000 1.305 -0.503
F3 0.000 -1.305 -0.503
H4 1.249 0.000 1.252
H5 -1.249 0.000 1.252

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.62651.62651.47471.4747
F21.62652.60912.51852.5185
F31.62652.60912.51852.5185
H41.47472.51852.51852.4985
H51.47472.51852.51852.4985

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.651 F2 Si1 H4 108.506
F2 Si1 H5 108.506 F3 Si1 H4 108.506
F3 Si1 H5 108.506 H4 Si1 H5 115.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.841      
2 F -0.601      
3 F -0.601      
4 H 0.180      
5 H 0.180      


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 1.949 1.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.888 0.000 0.000
y 0.000 -26.852 0.000
z 0.000 0.000 -23.131
Traceless
 xyz
x 2.103 0.000 0.000
y 0.000 -3.843 0.000
z 0.000 0.000 1.740
Polar
3z2-r23.479
x2-y23.964
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.992 0.000 0.000
y 0.000 3.726 0.000
z 0.000 0.000 3.759


<r2> (average value of r2) Å2
<r2> 59.689
(<r2>)1/2 7.726