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 SFCl (Sulfur chloride fluoride)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-958.004158
Energy at 298.15K 
HF Energy-957.771907
Nuclear repulsion energy146.883288
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=FULLultrafine/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 779 747 103.75      
2 A' 543 521 46.85      
3 A' 267 256 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 794.4 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 761.9 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=FULLultrafine/aug-cc-pVTZ
ABC
0.72027 0.15359 0.12659

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.826 0.000
F2 1.579 0.442 0.000
Cl3 -0.836 -1.012 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.62502.0196
F21.62502.8191
Cl32.01962.8191

picture of Sulfur chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 Cl3 100.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.065      
2 O -0.065      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.780 0.468 0.000 0.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.329 0.000 0.000
y 0.000 -10.329 0.000
z 0.000 0.000 -12.378
Traceless
 xyz
x 1.024 0.000 0.000
y 0.000 1.024 0.000
z 0.000 0.000 -2.049
Polar
3z2-r2-4.097
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.779 0.000 0.000
y 0.000 1.779 0.000
z 0.000 0.000 2.305


<r2> (average value of r2) Å2
<r2> 83.264
(<r2>)1/2 9.125