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All results from a given calculation for COFCl (Carbonic chloride fluoride)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G4
 hartrees
Energy at 0K-673.195679
Energy at 298.15K-673.196612
HF Energy-673.379890
Nuclear repulsion energy151.069550
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 B3LYP/6-31G(2df,p)
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' 1943 1875 356.51      
2 A' 1134 1094 379.71      
3 A' 759 732 103.04      
4 A' 489 472 1.33      
5 A' 406 391 0.85      
6 A" 677 653 16.40      

Unscaled Zero Point Vibrational Energy (zpe) 2702.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2608.3 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 B3LYP/6-31G(2df,p)
ABC
0.39430 0.17362 0.12054

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.517 0.000
O2 -0.818 1.361 0.000
Cl3 -0.304 -1.207 0.000
F4 1.300 0.725 0.000

Atom - Atom Distances (Å)
  C1 O2 Cl3 F4
C11.17511.75111.3170
O21.17512.61952.2115
Cl31.75112.61952.5116
F41.31702.21152.5116

picture of Carbonic chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Cl3 125.776 O2 C1 F4 125.001
Cl3 C1 F4 109.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.345      
2 O -0.218      
3 Cl -0.099      
4 F -0.028      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.655 -0.841 0.000 1.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000