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

using model chemistry: CCSD=FULL/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 CCSD=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-634.527041
Energy at 298.15K-634.527889
HF Energy-633.673312
Nuclear repulsion energy102.757685
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 CCSD=FULL/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' 920 920 31.25      
2 A' 764 764 3.09      
3 A' 392 392 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 1038.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1038.3 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 CCSD=FULL/aug-cc-pV(T+d)Z
ABC
1.70576 0.21289 0.18927

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.740 -0.681 0.000
O2 0.000 0.812 0.000
F3 1.397 0.565 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.66682.4738
O21.66681.4189
F32.47381.4189

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 106.308
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability