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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: PBEPBE/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 PBEPBE/STO-3G
 hartrees
Energy at 0K-483.777027
Energy at 298.15K 
HF Energy-483.777027
Nuclear repulsion energy114.580122
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 PBEPBE/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 2479 2265 47.92 71.77 0.13 0.23
2 A1 1060 969 104.65 17.71 0.72 0.84
3 A1 818 747 9.47 4.89 0.17 0.29
4 A1 285 260 8.77 1.57 0.75 0.86
5 A2 747 683 0.00 11.32 0.75 0.86
6 B1 2510 2294 82.96 44.07 0.75 0.86
7 B1 653 597 85.15 4.13 0.75 0.86
8 B2 1013 925 202.34 2.33 0.75 0.86
9 B2 865 791 4.65 6.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5215.1 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 4764.5 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 PBEPBE/STO-3G
ABC
0.74971 0.24162 0.19507

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.472
F2 0.000 1.326 -0.514
F3 0.000 -1.326 -0.514
H4 1.203 0.000 1.317
H5 -1.203 0.000 1.317

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.65281.65281.47001.4700
F21.65282.65292.56092.5609
F31.65282.65292.56092.5609
H41.47002.56092.56092.4063
H51.47002.56092.56092.4063

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.749 F2 Si1 H4 110.046
F2 Si1 H5 110.046 F3 Si1 H4 110.046
F3 Si1 H5 110.046 H4 Si1 H5 109.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.683      
2 F -0.210      
3 F -0.210      
4 H -0.131      
5 H -0.131      


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 0.595 0.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.474 0.000 0.000
y 0.000 -22.168 0.000
z 0.000 0.000 -20.896
Traceless
 xyz
x 1.058 0.000 0.000
y 0.000 -1.483 0.000
z 0.000 0.000 0.425
Polar
3z2-r20.850
x2-y21.694
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.503 0.000 0.000
y 0.000 1.798 0.000
z 0.000 0.000 1.681


<r2> (average value of r2) Å2
<r2> 59.135
(<r2>)1/2 7.690