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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-672.632047
Energy at 298.15K-672.632862
HF Energy-671.766891
Nuclear repulsion energy151.227073
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 CCSD(T)/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' 1913 1865        
2 A' 1138 1110        
3 A' 771 751        
4 A' 504 491        
5 A' 411 401        
6 A" 675 658        

Unscaled Zero Point Vibrational Energy (zpe) 2705.6 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 2637.5 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 CCSD(T)/cc-pVTZ
ABC
0.39343 0.17463 0.12094

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.507 0.000
O2 -0.809 1.364 0.000
Cl3 -0.312 -1.201 0.000
F4 1.308 0.717 0.000

Atom - Atom Distances (Å)
  C1 O2 Cl3 F4
C11.17871.73571.3249
O21.17872.61242.2135
Cl31.73572.61242.5105
F41.32492.21352.5105

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 126.315 O2 C1 F4 124.194
Cl3 C1 F4 109.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability