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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-490.383136
Energy at 298.15K 
HF Energy-490.383136
Nuclear repulsion energy117.000481
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 B3PW91/6-31+G**
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 2311 2218 66.67      
2 A1 983 944 138.87      
3 A1 843 809 78.33      
4 A1 304 292 19.01      
5 A2 723 694 0.00      
6 B1 2325 2233 167.19      
7 B1 704 676 127.26      
8 B2 969 930 346.63      
9 B2 886 851 3.18      

Unscaled Zero Point Vibrational Energy (zpe) 5024.1 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 4823.6 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 B3PW91/6-31+G**
ABC
0.79818 0.24891 0.20409

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.304 -0.493
F3 0.000 -1.304 -0.493
H4 1.245 0.000 1.247
H5 -1.245 0.000 1.247

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61251.61251.47481.4748
F21.61252.60792.50512.5051
F31.61252.60792.50512.5051
H41.47482.50512.50512.4897
H51.47482.50512.50512.4897

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.928 F2 Si1 H4 108.388
F2 Si1 H5 108.388 F3 Si1 H4 108.388
F3 Si1 H5 108.388 H4 Si1 H5 115.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.913      
2 F -0.352      
3 F -0.352      
4 H -0.105      
5 H -0.105      


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 1.840 1.840
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.919 0.000 0.000
y 0.000 -26.801 0.000
z 0.000 0.000 -23.109
Traceless
 xyz
x 2.036 0.000 0.000
y 0.000 -3.786 0.000
z 0.000 0.000 1.751
Polar
3z2-r23.501
x2-y23.881
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.573 0.000 0.000
y 0.000 3.169 0.000
z 0.000 0.000 3.285


<r2> (average value of r2) Å2
<r2> 59.254
(<r2>)1/2 7.698