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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-672.434642
Energy at 298.15K-672.435428
HF Energy-671.722786
Nuclear repulsion energy150.400660
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 MP4/6-311G**
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' 1878 1821        
2 A' 1095 1062        
3 A' 753 730        
4 A' 496 481        
5 A' 411 398        
6 A" 660 640        

Unscaled Zero Point Vibrational Energy (zpe) 2645.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2565.7 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 MP4/6-311G**
ABC
0.38752 0.17319 0.11969

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.510 0.000
O2 -0.812 1.372 0.000
Cl3 -0.316 -1.205 0.000
F4 1.319 0.716 0.000

Atom - Atom Distances (Å)
  C1 O2 Cl3 F4
C11.18461.74381.3352
O21.18462.62452.2302
Cl31.74382.62452.5227
F41.33522.23022.5227

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 126.268 O2 C1 F4 124.413
Cl3 C1 F4 109.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability