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All results from a given calculation for SF2 (sulfur difluoride)

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-597.520355
Energy at 298.15K-597.521015
HF Energy-597.520355
Nuclear repulsion energy110.615263
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 PBE1PBE/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 844 811 69.17 11.78 0.17 0.29
2 A1 328 316 3.89 1.45 0.65 0.79
3 B2 817 786 140.08 6.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 994.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 956.2 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 PBE1PBE/aug-cc-pVDZ
ABC
0.84763 0.29092 0.21658

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.567
F2 0.000 1.235 -0.504
F3 0.000 -1.235 -0.504

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63421.6342
F21.63422.4699
F31.63422.4699

picture of sulfur difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 98.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.849      
2 F -0.424      
3 F -0.424      


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 1.269 1.269
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.426 0.000 0.000
y 0.000 -23.094 0.000
z 0.000 0.000 -21.399
Traceless
 xyz
x -1.179 0.000 0.000
y 0.000 -0.682 0.000
z 0.000 0.000 1.860
Polar
3z2-r23.721
x2-y2-0.331
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.976 0.000 0.000
y 0.000 3.893 0.000
z 0.000 0.000 3.423


<r2> (average value of r2) Å2
<r2> 51.294
(<r2>)1/2 7.162