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

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-706.093332
Energy at 298.15K-706.094298
HF Energy-705.896953
Nuclear repulsion energy167.407035
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 B2PLYP=FULL/3-21G
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' 862 821 8.33      
2 A' 385 366 37.16      
3 A' 369 351 28.47      
4 A' 250 238 3.92      
5 A" 996 948 32.50      
6 A" 200 190 4.45      

Unscaled Zero Point Vibrational Energy (zpe) 1530.3 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1456.8 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 B2PLYP=FULL/3-21G
ABC
0.24393 0.19824 0.12313

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.389 0.169 0.000
F2 -1.427 0.979 0.000
O3 0.389 -0.730 1.375
O4 0.389 -0.730 -1.375

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.98841.64281.6428
F21.98842.84762.8476
O31.64282.84762.7502
O41.64282.84762.7502

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 102.883 F2 Cl1 O4 102.883
O3 Cl1 O4 113.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability