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All results from a given calculation for ClO2F (Chloryl fluoride)

using model chemistry: CCSD(T)/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-709.490430
Energy at 298.15K-709.492245
HF Energy-708.485817
Nuclear repulsion energy194.414116
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-pV(T+d)Z
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' 1133 1093        
2 A' 654 631        
3 A' 557 537        
4 A' 414 399        
5 A" 1304 1259        
6 A" 367 354        

Unscaled Zero Point Vibrational Energy (zpe) 2214.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2136.6 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 CCSD(T)/cc-pV(T+d)Z
ABC
0.31909 0.27692 0.16756

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.335 0.156 0.000
F2 -1.228 0.793 0.000
O3 0.335 -0.612 1.203
O4 0.335 -0.612 -1.203

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.68711.42701.4270
F21.68712.42082.4208
O31.42702.42082.4056
O41.42702.42082.4056

picture of Chloryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 O3 101.715 F2 Cl1 O4 101.715
O3 Cl1 O4 114.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability