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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B2PLYP/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 B2PLYP/6-31+G**
 hartrees
Energy at 0K-490.217304
Energy at 298.15K 
HF Energy-490.069567
Nuclear repulsion energy116.965627
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 B2PLYP/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 2358 2246 66.66 180.96 0.09 0.17
2 A1 1010 962 148.73 11.98 0.73 0.85
3 A1 844 804 83.89 6.89 0.11 0.20
4 A1 307 293 20.14 0.88 0.75 0.86
5 A2 735 700 0.00 15.90 0.75 0.86
6 B1 2372 2259 167.60 38.07 0.75 0.86
7 B1 716 682 135.67 4.62 0.75 0.86
8 B2 980 933 358.56 3.20 0.75 0.86
9 B2 894 852 14.40 9.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5108.2 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 4865.0 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 B2PLYP/6-31+G**
ABC
0.79768 0.24875 0.20375

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.457
F2 0.000 1.305 -0.494
F3 0.000 -1.305 -0.494
H4 1.237 0.000 1.245
H5 -1.237 0.000 1.245

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61441.61441.46621.4662
F21.61442.60952.50082.5008
F31.61442.60952.50082.5008
H41.46622.50082.50082.4731
H51.46622.50082.50082.4731

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.844 F2 Si1 H4 108.448
F2 Si1 H5 108.448 F3 Si1 H4 108.448
F3 Si1 H5 108.448 H4 Si1 H5 114.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.009      
2 F -0.384      
3 F -0.384      
4 H -0.120      
5 H -0.120      


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 1.903 1.903
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.212 0.000 0.000
y 0.000 -27.148 0.000
z 0.000 0.000 -23.332
Traceless
 xyz
x 2.028 0.000 0.000
y 0.000 -3.876 0.000
z 0.000 0.000 1.848
Polar
3z2-r23.697
x2-y23.936
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.482 0.000 0.000
y 0.000 3.121 0.000
z 0.000 0.000 3.235


<r2> (average value of r2) Å2
<r2> 59.457
(<r2>)1/2 7.711