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 SF2 (sulfur difluoride)

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-595.874468
Energy at 298.15K-595.875105
HF Energy-595.874468
Nuclear repulsion energy110.576482
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 LSDA/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 835 825 49.60      
2 A1 311 308 4.87      
3 B2 824 815 110.64      

Unscaled Zero Point Vibrational Energy (zpe) 985.2 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 974.3 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 LSDA/cc-pVDZ
ABC
0.87514 0.28550 0.21527

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.247 -0.496
F3 0.000 -1.247 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63201.6320
F21.63202.4932
F31.63202.4932

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 99.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.479      
2 F -0.239      
3 F -0.239      


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 1.245 1.245
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.829 0.000 0.000
y 0.000 -22.498 0.000
z 0.000 0.000 -20.623
Traceless
 xyz
x -1.268 0.000 0.000
y 0.000 -0.772 0.000
z 0.000 0.000 2.040
Polar
3z2-r24.080
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 1.482 0.000 0.000
y 0.000 2.977 0.000
z 0.000 0.000 2.330


<r2> (average value of r2) Å2
<r2> 51.100
(<r2>)1/2 7.148