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

using model chemistry: CCD/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 CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-709.432437
Energy at 298.15K-709.434382
HF Energy-708.491970
Nuclear repulsion energy197.593522
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 CCD/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' 1234 1175 91.35      
2 A' 696 662 188.82      
3 A' 602 573 70.91      
4 A' 451 429 0.63      
5 A" 1397 1330 283.03      
6 A" 401 382 10.95      

Unscaled Zero Point Vibrational Energy (zpe) 2389.8 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2275.6 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 CCD/cc-pV(T+d)Z
ABC
0.32815 0.28765 0.17349

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.328 0.157 0.000
F2 -1.204 0.774 0.000
O3 0.328 -0.602 1.186
O4 0.328 -0.602 -1.186

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.65261.40761.4076
F21.65262.37692.3769
O31.40762.37692.3712
O41.40762.37692.3712

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 101.621 F2 Cl1 O4 101.621
O3 Cl1 O4 114.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability