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All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-43.863480
Energy at 298.15K-43.863070
HF Energy-43.863480
Nuclear repulsion energy29.435533
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 HF/CEP-121G
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' 1129 1031 357.54      
2 A' 759 693 294.94      
3 A' 434 396 10.09      

Unscaled Zero Point Vibrational Energy (zpe) 1161.2 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1059.6 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 HF/CEP-121G
ABC
2.13248 0.20050 0.18327

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.937 0.000
F2 1.329 0.774 0.000
Cl3 -0.704 -0.741 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.33921.8195
F21.33922.5352
Cl31.81952.5352

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 105.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.289      
2 F -0.211      
3 Cl -0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.132 0.202 0.000 0.241
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.325 -0.015 0.000
y -0.015 -24.833 0.000
z 0.000 0.000 -21.578
Traceless
 xyz
x -2.120 -0.015 0.000
y -0.015 -1.382 0.000
z 0.000 0.000 3.501
Polar
3z2-r27.003
x2-y2-0.492
xy-0.015
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.826 1.422 0.000
y 1.422 4.311 0.000
z 0.000 0.000 1.775


<r2> (average value of r2) Å2
<r2> 42.317
(<r2>)1/2 6.505