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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-709.635833
Energy at 298.15K-709.637646
HF Energy-708.486129
Nuclear repulsion energy194.546454
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 QCISD(T)=FULL/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' 1120 1120        
2 A' 656 656        
3 A' 556 556        
4 A' 414 414        
5 A" 1294 1294        
6 A" 367 367        

Unscaled Zero Point Vibrational Energy (zpe) 2203.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2203.2 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 QCISD(T)=FULL/cc-pV(T+d)Z
ABC
0.31953 0.27730 0.16781

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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 -1.227 0.792 0.000
O3 0.335 -0.611 1.202
O4 0.335 -0.611 -1.202

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.68581.42611.4261
F21.68582.41902.4190
O31.42612.41902.4038
O41.42612.41902.4038

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 101.713 F2 Cl1 O4 101.713
O3 Cl1 O4 114.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability