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

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-710.155675
Energy at 298.15K-710.157427
HF Energy-709.788222
Nuclear repulsion energy193.026472
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/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 65.81      
2 A' 629 629 141.45      
3 A' 543 543 70.29      
4 A' 396 396 3.07      
5 A" 1285 1285 203.25      
6 A" 349 349 7.27      

Unscaled Zero Point Vibrational Energy (zpe) 2160.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2160.3 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/cc-pV(T+d)Z
ABC
0.31803 0.26923 0.16441

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.340 0.152 0.000
F2 -1.245 0.810 0.000
O3 0.340 -0.617 1.205
O4 0.340 -0.617 -1.205

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.71601.42951.4295
F21.71602.44972.4497
O31.42952.44972.4103
O41.42952.44972.4103

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 101.914 F2 Cl1 O4 101.914
O3 Cl1 O4 114.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability