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

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-672.500412
Energy at 298.15K-672.501242
HF Energy-671.724375
Nuclear repulsion energy151.296997
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 MP2=FULL/6-311G**
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' 1925 1826 356.50      
2 A' 1119 1061 468.62      
3 A' 775 735 95.31      
4 A' 512 485 0.51      
5 A' 422 400 1.16      
6 A" 680 645 18.35      

Unscaled Zero Point Vibrational Energy (zpe) 2716.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2576.7 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 MP2=FULL/6-311G**
ABC
0.39148 0.17548 0.12117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.506 0.000
O2 -0.808 1.363 0.000
Cl3 -0.314 -1.197 0.000
F4 1.313 0.712 0.000

Atom - Atom Distances (Å)
  C1 O2 Cl3 F4
C11.17861.73121.3286
O21.17862.60732.2189
Cl31.73122.60732.5077
F41.32862.21892.5077

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 126.228 O2 C1 F4 124.395
Cl3 C1 F4 109.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability