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All results from a given calculation for ClOF (Chlorine hypofluorite)

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-634.975509
Energy at 298.15K-634.976228
HF Energy-634.709825
Nuclear repulsion energy101.698893
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' 854 854 38.82      
2 A' 717 717 20.36      
3 A' 378 378 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 974.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 974.0 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
1.68209 0.20797 0.18509

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 -0.752 -0.683 0.000
O2 0.000 0.815 0.000
F3 1.420 0.567 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.67592.5054
O21.67591.4410
F32.50541.4410

picture of Chlorine hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 F3 106.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability