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

using model chemistry: MP3/aug-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 MP3/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-709.463058
Energy at 298.15K-709.465136
HF Energy-708.499535
Nuclear repulsion energy197.599284
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 MP3/aug-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' 1230 1230 94.23      
2 A' 683 683 171.35      
3 A' 600 600 73.92      
4 A' 449 449 0.88      
5 A" 1387 1387 295.99      
6 A" 397 397 10.29      

Unscaled Zero Point Vibrational Energy (zpe) 2372.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2372.5 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 MP3/aug-cc-pV(T+d)Z
ABC
0.32851 0.28721 0.17361

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.330 0.158 0.000
F2 -1.209 0.770 0.000
O3 0.330 -0.601 1.184
O4 0.330 -0.601 -1.184

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.65531.40671.4067
F21.65532.37652.3765
O31.40672.37652.3684
O41.40672.37652.3684

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 101.506 F2 Cl1 O4 101.506
O3 Cl1 O4 114.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability